For BMRB entry 19625: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.320 4.320 4.779 -0.459 RESID 2 (S): C 174.400 174.400 175.030 -0.630 RESID 2 (S): CA 59.200 59.200 58.323 0.877 RESID 2 (S): CB 64.800 64.800 64.198 0.602 RESID 3 (R): N 123.220 123.220 122.020 1.200 RESID 3 (R): HA 4.230 4.230 4.636 -0.406 RESID 3 (R): C 176.320 176.320 175.375 0.945 RESID 3 (R): CA 57.300 57.300 56.149 1.151 RESID 3 (R): CB 31.600 31.600 31.039 0.561 RESID 3 (R): H 8.590 8.590 8.115 0.475 RESID 4 (T): N 114.540 114.540 115.129 -0.589 RESID 4 (T): HA 4.270 4.270 4.473 -0.203 RESID 4 (T): C 173.880 173.880 173.603 0.277 RESID 4 (T): CA 62.200 62.200 61.311 0.889 RESID 4 (T): CB 70.700 70.700 70.296 0.404 RESID 4 (T): H 8.090 8.090 8.204 -0.114 RESID 5 (S): N 117.410 117.410 117.884 -0.474 RESID 5 (S): HA 4.320 4.320 4.894 -0.574 RESID 5 (S): C 174.020 174.020 174.281 -0.261 RESID 5 (S): CA 58.900 58.900 57.945 0.955 RESID 5 (S): CB 64.700 64.700 63.870 0.830 RESID 5 (S): H 8.100 8.100 8.357 -0.257 RESID 6 (R): N 122.330 122.330 126.278 -3.948 RESID 6 (R): HA 4.290 4.290 4.519 -0.229 RESID 6 (R): C 176.850 176.850 175.949 0.901 RESID 6 (R): CA 57.400 57.400 55.437 1.963 RESID 6 (R): CB 33.400 33.400 30.709 2.692 RESID 6 (R): H 8.100 8.100 8.552 -0.452 RESID 7 (I): N 115.270 115.270 112.781 2.489 RESID 7 (I): HA 4.570 4.570 4.464 0.106 RESID 7 (I): C 177.060 177.060 174.182 2.878 RESID 7 (I): CA 62.230 62.230 60.140 2.090 RESID 7 (I): CB 42.180 42.180 41.578 0.603 RESID 7 (I): H 8.550 8.550 8.497 0.053 RESID 8 (T): N 120.840 120.840 116.645 4.195 RESID 8 (T): HA 4.420 4.420 4.477 -0.057 RESID 8 (T): C 172.530 172.530 173.124 -0.594 RESID 8 (T): CA 63.100 63.100 61.832 1.268 RESID 8 (T): CB 69.000 69.000 70.734 -1.734 RESID 8 (T): H 8.030 8.030 7.921 0.109 RESID 9 (A): N 129.200 129.200 128.979 0.221 RESID 9 (A): HA 4.780 4.780 4.977 -0.197 RESID 9 (A): C 173.980 173.980 174.729 -0.749 RESID 9 (A): CA 51.300 51.300 50.526 0.773 RESID 9 (A): CB 23.400 23.400 20.786 2.614 RESID 9 (A): H 9.210 9.210 9.224 -0.014 RESID 10 (L): N 124.830 124.830 128.363 -3.533 RESID 10 (L): HA 4.830 4.830 5.129 -0.299 RESID 10 (L): C 174.400 174.400 174.596 -0.196 RESID 10 (L): CA 53.800 53.800 53.562 0.238 RESID 10 (L): CB 41.500 41.500 43.888 -2.388 RESID 10 (L): H 8.720 8.720 9.049 -0.329 RESID 11 (Y): N 122.470 122.470 128.379 -5.909 RESID 11 (Y): HA 5.830 5.830 5.469 0.361 RESID 11 (Y): C 174.120 174.120 173.267 0.853 RESID 11 (Y): CA 57.100 57.100 55.675 1.425 RESID 11 (Y): CB 41.500 41.500 41.423 0.077 RESID 11 (Y): H 8.000 8.000 8.608 -0.608 RESID 12 (E): N 121.360 121.360 127.370 -6.010 RESID 12 (E): HA 4.200 4.200 4.605 -0.405 RESID 12 (E): C 172.720 172.720 173.709 -0.989 RESID 12 (E): CA 55.700 55.700 53.705 1.995 RESID 12 (E): CB 30.400 30.400 34.114 -3.714 RESID 12 (E): H 7.870 7.870 8.129 -0.259 RESID 13 (R): N 118.180 118.180 121.151 -2.971 RESID 13 (R): HA 4.870 4.870 4.970 -0.100 RESID 13 (R): C 174.680 174.680 174.331 0.349 RESID 13 (R): CA 55.800 55.800 55.054 0.746 RESID 13 (R): CB 35.360 35.360 32.645 2.715 RESID 13 (R): H 7.290 7.290 8.367 -1.077 RESID 14 (L): N 131.070 131.070 126.878 4.192 RESID 14 (L): HA 4.390 4.390 4.780 -0.390 RESID 14 (L): C 172.930 172.930 175.089 -2.159 RESID 14 (L): CA 56.400 56.400 53.443 2.957 RESID 14 (L): CB 47.800 47.800 44.567 3.233 RESID 14 (L): H 8.010 8.010 8.970 -0.960 RESID 15 (S): N 118.940 118.940 117.293 1.647 RESID 15 (S): HA 4.520 4.520 4.685 -0.165 RESID 15 (S): C 175.380 175.380 175.560 -0.180 RESID 15 (S): CA 58.300 58.300 56.589 1.711 RESID 15 (S): CB 65.300 65.300 64.909 0.391 RESID 15 (S): H 8.580 8.580 8.282 0.298 RESID 16 (R): N 123.190 123.190 126.448 -3.258 RESID 16 (R): HA 3.960 3.960 4.332 -0.372 RESID 16 (R): C 177.410 177.410 176.468 0.942 RESID 16 (R): CA 59.500 59.500 57.329 2.171 RESID 16 (R): CB 30.400 30.400 30.227 0.173 RESID 16 (R): H 8.980 8.980 8.834 0.146 RESID 17 (D): N 115.110 115.110 117.507 -2.397 RESID 17 (D): HA 4.300 4.300 4.775 -0.475 RESID 17 (D): C 176.090 176.090 176.168 -0.078 RESID 17 (D): CA 54.600 54.600 54.348 0.252 RESID 17 (D): CB 40.100 40.100 40.890 -0.790 RESID 17 (D): H 8.160 8.160 7.719 0.441 RESID 18 (D): N 119.390 119.390 121.206 -1.816 RESID 18 (D): HA 4.300 4.300 4.591 -0.291 RESID 18 (D): C 175.750 175.750 176.135 -0.385 RESID 18 (D): CA 56.300 56.300 54.368 1.932 RESID 18 (D): CB 42.740 42.740 41.617 1.123 RESID 18 (D): H 7.240 7.240 7.599 -0.359 RESID 19 (D): N 117.850 117.850 119.136 -1.286 RESID 19 (D): HA 4.230 4.230 4.636 -0.406 RESID 19 (D): C 175.300 175.300 177.555 -2.255 RESID 19 (D): CA 56.030 56.030 53.980 2.050 RESID 19 (D): CB 41.060 41.060 41.279 -0.219 RESID 19 (D): H 8.000 8.000 8.545 -0.545 RESID 20 (L): N 120.230 120.230 118.811 1.419 RESID 20 (L): HA 4.380 4.380 4.117 0.263 RESID 20 (L): C 176.830 176.830 177.087 -0.257 RESID 20 (L): CA 55.100 55.100 55.989 -0.889 RESID 20 (L): CB 43.480 43.480 41.597 1.883 RESID 20 (L): H 7.960 7.960 7.819 0.141 RESID 21 (T): N 113.040 113.040 108.357 4.683 RESID 21 (T): HA 4.290 4.290 4.097 0.193 RESID 21 (T): C 174.900 174.900 173.974 0.926 RESID 21 (T): CA 61.970 61.970 62.205 -0.235 RESID 21 (T): CB 71.200 71.200 68.967 2.233 RESID 21 (T): H 8.070 8.070 7.865 0.205 RESID 22 (G): N 110.100 110.100 112.295 -2.195 RESID 22 (G): C 175.110 175.110 173.967 1.143 RESID 22 (G): CA 45.970 45.970 45.635 0.335 RESID 22 (G): H 8.230 8.230 8.414 -0.184 RESID 23 (E): N 121.940 121.940 121.888 0.052 RESID 23 (E): HA 4.000 4.000 4.512 -0.512 RESID 23 (E): C 178.200 178.200 177.579 0.621 RESID 23 (E): CA 58.900 58.900 57.577 1.323 RESID 23 (E): CB 30.600 30.600 30.155 0.445 RESID 23 (E): H 8.550 8.550 8.318 0.232 RESID 24 (S): N 114.930 114.930 114.491 0.439 RESID 24 (S): HA 3.990 3.990 4.294 -0.304 RESID 24 (S): C 174.000 174.000 174.474 -0.474 RESID 24 (S): CA 61.610 61.610 59.545 2.065 RESID 24 (S): CB 63.600 63.600 62.876 0.724 RESID 24 (S): H 8.290 8.290 8.293 -0.003 RESID 25 (N): N 117.820 117.820 117.192 0.628 RESID 25 (N): HA 4.730 4.730 4.754 -0.024 RESID 25 (N): C 174.380 174.380 174.824 -0.444 RESID 25 (N): CA 53.100 53.100 53.386 -0.286 RESID 25 (N): CB 40.800 40.800 38.469 2.330 RESID 25 (N): H 7.620 7.620 8.206 -0.586 RESID 26 (S): N 115.050 115.050 114.428 0.622 RESID 26 (S): HA 4.140 4.140 4.720 -0.580 RESID 26 (S): C 174.660 174.660 173.017 1.643 RESID 26 (S): CA 58.500 58.500 58.925 -0.425 RESID 26 (S): CB 65.000 65.000 64.691 0.309 RESID 26 (S): H 7.510 7.510 7.778 -0.268 RESID 27 (I): N 124.200 124.200 117.250 6.950 RESID 27 (I): HA 3.460 3.460 4.425 -0.965 RESID 27 (I): C 177.540 177.540 175.679 1.861 RESID 27 (I): CA 63.440 63.440 62.797 0.643 RESID 27 (I): CB 36.400 36.400 38.471 -2.071 RESID 27 (I): H 8.960 8.960 7.907 1.053 RESID 28 (T): N 114.810 114.810 118.291 -3.481 RESID 28 (T): HA 3.510 3.510 4.007 -0.497 RESID 28 (T): C 176.210 176.210 176.070 0.140 RESID 28 (T): CA 67.300 67.300 66.594 0.706 RESID 28 (T): CB 69.240 69.240 68.707 0.533 RESID 28 (T): H 8.030 8.030 8.407 -0.377 RESID 29 (N): N 120.670 120.670 119.420 1.250 RESID 29 (N): HA 4.400 4.400 4.446 -0.046 RESID 29 (N): C 175.110 175.110 177.748 -2.638 RESID 29 (N): CA 57.100 57.100 57.010 0.090 RESID 29 (N): CB 38.700 38.700 37.660 1.040 RESID 29 (N): H 7.640 7.640 8.751 -1.111 RESID 30 (Q): N 122.180 122.180 119.025 3.155 RESID 30 (Q): HA 3.850 3.850 4.210 -0.360 RESID 30 (Q): CA 61.510 61.510 58.763 2.747 RESID 30 (Q): CB 32.060 32.060 27.859 4.201 RESID 30 (Q): H 8.620 8.620 8.115 0.505 RESID 31 (K): N 116.860 116.860 120.131 -3.271 RESID 31 (K): HA 3.830 3.830 4.103 -0.273 RESID 31 (K): C 178.370 178.370 179.319 -0.949 RESID 31 (K): CA 61.300 61.300 59.873 1.427 RESID 31 (K): CB 33.580 33.580 32.255 1.325 RESID 31 (K): H 8.230 8.230 7.890 0.340 RESID 32 (K): N 117.720 117.720 119.212 -1.492 RESID 32 (K): HA 3.850 3.850 4.106 -0.256 RESID 32 (K): C 177.840 177.840 178.866 -1.026 RESID 32 (K): CA 60.200 60.200 59.610 0.590 RESID 32 (K): CB 33.500 33.500 32.221 1.279 RESID 32 (K): H 7.470 7.470 8.247 -0.777 RESID 33 (Y): N 120.230 120.230 121.788 -1.558 RESID 33 (Y): HA 4.140 4.140 4.163 -0.023 RESID 33 (Y): C 178.990 178.990 177.547 1.443 RESID 33 (Y): CA 61.900 61.900 62.013 -0.113 RESID 33 (Y): CB 40.250 40.250 38.405 1.845 RESID 33 (Y): H 8.210 8.210 7.772 0.438 RESID 34 (L): N 117.680 117.680 118.012 -0.332 RESID 34 (L): HA 3.780 3.780 3.930 -0.150 RESID 34 (L): C 178.370 178.370 179.084 -0.714 RESID 34 (L): CA 59.000 59.000 57.573 1.427 RESID 34 (L): CB 43.000 43.000 40.319 2.681 RESID 34 (L): H 8.270 8.270 8.101 0.169 RESID 35 (E): N 120.040 120.040 120.282 -0.242 RESID 35 (E): HA 3.600 3.600 4.013 -0.413 RESID 35 (E): C 178.480 178.480 178.861 -0.381 RESID 35 (E): CA 61.500 61.500 60.334 1.166 RESID 35 (E): CB 30.400 30.400 29.495 0.905 RESID 35 (E): H 8.490 8.490 7.904 0.586 RESID 36 (D): N 119.540 119.540 119.235 0.305 RESID 36 (D): HA 4.200 4.200 4.343 -0.143 RESID 36 (D): CA 58.400 58.400 57.070 1.330 RESID 36 (D): CB 41.400 41.400 40.693 0.707 RESID 36 (D): H 8.410 8.410 8.302 0.108 RESID 37 (Y): N 120.120 120.120 121.022 -0.902 RESID 37 (Y): HA 3.580 3.580 4.134 -0.554 RESID 37 (Y): C 178.270 178.270 176.880 1.390 RESID 37 (Y): CA 63.000 63.000 61.370 1.630 RESID 37 (Y): CB 39.660 39.660 38.547 1.113 RESID 37 (Y): H 7.560 7.560 7.563 -0.003 RESID 38 (A): N 122.290 122.290 121.108 1.182 RESID 38 (A): HA 3.920 3.920 4.298 -0.378 RESID 38 (A): C 178.770 178.770 179.654 -0.884 RESID 38 (A): CA 56.100 56.100 55.491 0.609 RESID 38 (A): CB 18.900 18.900 18.430 0.470 RESID 38 (A): H 8.740 8.740 9.020 -0.280 RESID 39 (R): N 117.070 117.070 116.744 0.326 RESID 39 (R): HA 3.940 3.940 4.104 -0.164 RESID 39 (R): C 180.550 180.550 178.253 2.297 RESID 39 (R): CA 60.200 60.200 58.266 1.934 RESID 39 (R): CB 30.600 30.600 30.100 0.500 RESID 39 (R): H 8.390 8.390 8.411 -0.021 RESID 40 (R): N 118.990 118.990 118.414 0.576 RESID 40 (R): HA 3.850 3.850 4.080 -0.230 RESID 40 (R): C 177.010 177.010 177.618 -0.608 RESID 40 (R): CA 59.500 59.500 58.127 1.373 RESID 40 (R): CB 30.700 30.700 29.559 1.141 RESID 40 (R): H 8.030 8.030 7.744 0.286 RESID 41 (N): N 113.570 113.570 115.939 -2.369 RESID 41 (N): HA 4.320 4.320 4.450 -0.130 RESID 41 (N): C 173.550 173.550 175.341 -1.791 RESID 41 (N): CA 54.400 54.400 53.870 0.530 RESID 41 (N): CB 40.700 40.700 39.992 0.708 RESID 41 (N): H 7.020 7.020 7.942 -0.922 RESID 42 (G): N 106.670 106.670 108.069 -1.399 RESID 42 (G): C 174.120 174.120 173.419 0.701 RESID 42 (G): CA 47.300 47.300 44.653 2.647 RESID 42 (G): H 7.230 7.230 7.840 -0.610 RESID 43 (F): N 119.360 119.360 119.781 -0.421 RESID 43 (F): HA 4.340 4.340 4.697 -0.357 RESID 43 (F): C 174.900 174.900 175.361 -0.461 RESID 43 (F): CA 59.000 59.000 56.842 2.158 RESID 43 (F): CB 39.500 39.500 40.387 -0.887 RESID 43 (F): H 7.870 7.870 8.287 -0.417 RESID 44 (E): N 119.760 119.760 122.109 -2.349 RESID 44 (E): HA 4.370 4.370 4.483 -0.113 RESID 44 (E): C 175.870 175.870 175.979 -0.109 RESID 44 (E): CA 55.510 55.510 54.737 0.773 RESID 44 (E): CB 33.700 33.700 31.427 2.273 RESID 44 (E): H 8.510 8.510 8.644 -0.134 RESID 45 (N): N 118.280 118.280 115.298 2.982 RESID 45 (N): HA 4.160 4.160 4.368 -0.208 RESID 45 (N): C 174.730 174.730 174.835 -0.105 RESID 45 (N): CA 54.200 54.200 54.231 -0.031 RESID 45 (N): CB 37.700 37.700 36.901 0.799 RESID 45 (N): H 8.710 8.710 8.720 -0.010 RESID 46 (I): N 117.440 117.440 119.012 -1.572 RESID 46 (I): HA 4.380 4.380 3.799 0.581 RESID 46 (I): C 177.370 177.370 175.656 1.714 RESID 46 (I): CA 62.300 62.300 62.475 -0.175 RESID 46 (I): CB 39.900 39.900 36.269 3.631 RESID 46 (I): H 7.840 7.840 8.198 -0.358 RESID 47 (R): N 126.600 126.600 128.330 -1.730 RESID 47 (R): HA 4.250 4.250 4.353 -0.103 RESID 47 (R): C 173.900 173.900 174.659 -0.759 RESID 47 (R): CA 55.900 55.900 54.248 1.652 RESID 47 (R): CB 35.100 35.100 31.762 3.338 RESID 47 (R): H 8.440 8.440 8.091 0.349 RESID 48 (H): N 122.600 122.600 123.197 -0.597 RESID 48 (H): HA 5.180 5.180 4.954 0.226 RESID 48 (H): C 175.370 175.370 174.869 0.501 RESID 48 (H): CA 57.500 57.500 55.352 2.147 RESID 48 (H): CB 32.500 32.500 30.536 1.964 RESID 48 (H): H 8.530 8.530 8.503 0.027 RESID 49 (F): N 124.090 124.090 126.411 -2.321 RESID 49 (F): HA 4.480 4.480 4.832 -0.352 RESID 49 (F): C 173.760 173.760 175.110 -1.350 RESID 49 (F): CA 58.400 58.400 56.526 1.874 RESID 49 (F): CB 42.500 42.500 39.161 3.339 RESID 49 (F): H 9.340 9.340 9.477 -0.137 RESID 50 (T): N 117.900 117.900 118.653 -0.753 RESID 50 (T): HA 4.720 4.720 4.413 0.307 RESID 50 (T): C 172.640 172.640 173.666 -1.026 RESID 50 (T): CA 63.200 63.200 62.515 0.685 RESID 50 (T): CB 72.300 72.300 70.347 1.953 RESID 50 (T): H 8.530 8.530 8.802 -0.272 RESID 51 (D): N 127.240 127.240 122.267 4.973 RESID 51 (D): HA 5.270 5.270 4.221 1.049 RESID 51 (D): C 173.530 173.530 174.308 -0.778 RESID 51 (D): CA 55.000 55.000 52.838 2.162 RESID 51 (D): CB 44.300 44.300 42.747 1.553 RESID 51 (D): H 8.560 8.560 8.418 0.142 RESID 52 (D): N 125.700 125.700 121.529 4.171 RESID 52 (D): HA 4.510 4.510 4.499 0.011 RESID 52 (D): C 175.090 175.090 176.137 -1.047 RESID 52 (D): CA 54.850 54.850 54.584 0.266 RESID 52 (D): CB 42.100 42.100 42.022 0.078 RESID 52 (D): H 9.210 9.210 7.345 1.865 RESID 53 (G): N 113.640 113.640 113.448 0.192 RESID 53 (G): C 173.950 173.950 174.266 -0.316 RESID 53 (G): CA 46.600 46.600 45.667 0.933 RESID 53 (G): H 8.660 8.660 8.439 0.221 RESID 54 (F): N 116.490 116.490 119.871 -3.381 RESID 54 (F): HA 4.480 4.480 4.642 -0.162 RESID 54 (F): C 174.240 174.240 176.302 -2.062 RESID 54 (F): CA 58.200 58.200 56.360 1.840 RESID 54 (F): CB 42.900 42.900 39.638 3.262 RESID 54 (F): H 6.780 6.780 8.170 -1.390 RESID 55 (S): N 118.160 118.160 117.623 0.537 RESID 55 (S): HA 4.190 4.190 4.548 -0.358 RESID 55 (S): C 175.490 175.490 174.669 0.821 RESID 55 (S): CA 59.000 59.000 58.612 0.388 RESID 55 (S): CB 63.600 63.600 64.406 -0.806 RESID 55 (S): H 8.620 8.620 8.436 0.184 RESID 56 (G): N 113.640 113.640 109.855 3.785 RESID 56 (G): CA 45.800 45.800 45.095 0.705 RESID 56 (G): H 8.990 8.990 8.636 0.354 RESID 57 (V): N 118.020 118.020 118.515 -0.495 RESID 57 (V): HA 3.620 3.620 4.235 -0.615 RESID 57 (V): C 173.800 173.800 176.047 -2.247 RESID 57 (V): CA 64.550 64.550 61.909 2.641 RESID 57 (V): CB 32.610 32.610 32.704 -0.094 RESID 57 (V): H 8.250 8.250 7.798 0.452 RESID 58 (N): N 112.780 112.780 115.210 -2.430 RESID 58 (N): HA 4.480 4.480 4.467 0.013 RESID 58 (N): C 174.310 174.310 173.628 0.682 RESID 58 (N): CA 52.520 52.520 52.861 -0.341 RESID 58 (N): CB 41.900 41.900 38.806 3.094 RESID 58 (N): H 6.830 6.830 7.790 -0.960 RESID 59 (F): N 118.570 118.570 118.480 0.090 RESID 59 (F): HA 3.940 3.940 4.071 -0.131 RESID 59 (F): C 175.310 175.310 174.103 1.207 RESID 59 (F): CA 59.300 59.300 56.403 2.897 RESID 59 (F): CB 38.600 38.600 40.097 -1.498 RESID 59 (F): H 8.950 8.950 8.192 0.758 RESID 60 (N): N 124.690 124.690 116.273 8.417 RESID 60 (N): HA 4.730 4.730 4.276 0.454 RESID 60 (N): C 172.860 172.860 173.284 -0.424 RESID 60 (N): CA 53.000 53.000 53.227 -0.227 RESID 60 (N): CB 37.100 37.100 37.799 -0.699 RESID 60 (N): H 8.620 8.620 7.589 1.031 RESID 61 (R): N 119.260 119.260 118.607 0.653 RESID 61 (R): HA 4.400 4.400 4.757 -0.357 RESID 61 (R): CA 50.590 50.590 53.422 -2.832 RESID 61 (R): CB 32.060 32.060 30.545 1.515 RESID 61 (R): H 7.440 7.440 7.719 -0.279 RESID 62 (P): HA 4.150 4.150 4.380 -0.230 RESID 62 (P): C 179.790 179.790 178.627 1.163 RESID 62 (P): CA 66.200 66.200 66.163 0.037 RESID 62 (P): CB 32.900 32.900 32.051 0.849 RESID 63 (G): N 117.020 117.020 106.300 10.720 RESID 63 (G): C 176.580 176.580 176.292 0.288 RESID 63 (G): CA 47.700 47.700 47.262 0.438 RESID 63 (G): H 10.740 10.740 9.197 1.543 RESID 64 (F): N 125.390 125.390 122.457 2.933 RESID 64 (F): HA 3.560 3.560 3.703 -0.143 RESID 64 (F): C 176.330 176.330 176.518 -0.188 RESID 64 (F): CA 63.300 63.300 59.586 3.714 RESID 64 (F): CB 40.600 40.600 38.582 2.018 RESID 64 (F): H 9.180 9.180 8.134 1.046 RESID 65 (Q): N 115.560 115.560 118.350 -2.790 RESID 65 (Q): HA 3.690 3.690 3.977 -0.287 RESID 65 (Q): C 179.240 179.240 178.638 0.602 RESID 65 (Q): CA 60.100 60.100 59.793 0.307 RESID 65 (Q): CB 28.400 28.400 28.196 0.204 RESID 65 (Q): H 8.480 8.480 9.054 -0.574 RESID 66 (S): N 116.700 116.700 115.481 1.219 RESID 66 (S): HA 4.080 4.080 4.235 -0.155 RESID 66 (S): C 175.920 175.920 176.287 -0.367 RESID 66 (S): CA 62.930 62.930 61.802 1.128 RESID 66 (S): CB 63.880 63.880 63.281 0.599 RESID 66 (S): H 8.010 8.010 7.632 0.378 RESID 67 (L): N 124.100 124.100 122.766 1.334 RESID 67 (L): HA 2.820 2.820 2.285 0.535 RESID 67 (L): C 177.790 177.790 178.003 -0.213 RESID 67 (L): CA 58.400 58.400 57.019 1.381 RESID 67 (L): CB 41.100 41.100 40.456 0.644 RESID 67 (L): H 7.830 7.830 7.278 0.552 RESID 68 (I): N 118.610 118.610 119.058 -0.448 RESID 68 (I): HA 3.240 3.240 3.469 -0.229 RESID 68 (I): C 177.730 177.730 177.232 0.498 RESID 68 (I): CA 62.100 62.100 63.863 -1.763 RESID 68 (I): CB 35.100 35.100 37.443 -2.343 RESID 68 (I): H 8.030 8.030 8.346 -0.316 RESID 69 (K): N 120.680 120.680 120.937 -0.257 RESID 69 (K): HA 3.900 3.900 4.114 -0.214 RESID 69 (K): C 180.050 180.050 178.641 1.409 RESID 69 (K): CA 60.800 60.800 59.674 1.126 RESID 69 (K): CB 32.600 32.600 31.679 0.921 RESID 69 (K): H 7.500 7.500 8.197 -0.697 RESID 70 (E): N 118.700 118.700 118.410 0.290 RESID 70 (E): HA 4.060 4.060 4.144 -0.084 RESID 70 (E): C 178.860 178.860 179.040 -0.180 RESID 70 (E): CA 59.500 59.500 58.563 0.937 RESID 70 (E): CB 29.700 29.700 29.153 0.547 RESID 70 (E): H 7.300 7.300 7.715 -0.415 RESID 71 (V): N 121.570 121.570 119.787 1.783 RESID 71 (V): HA 3.480 3.480 3.373 0.107 RESID 71 (V): C 180.380 180.380 177.848 2.532 RESID 71 (V): CA 66.100 66.100 66.837 -0.737 RESID 71 (V): CB 32.200 32.200 31.530 0.670 RESID 71 (V): H 8.380 8.380 7.383 0.997 RESID 72 (E): N 120.090 120.090 118.916 1.174 RESID 72 (E): HA 3.560 3.560 4.141 -0.581 RESID 72 (E): C 177.470 177.470 178.564 -1.094 RESID 72 (E): CA 60.800 60.800 58.555 2.245 RESID 72 (E): CB 30.440 30.440 29.290 1.150 RESID 72 (E): H 9.010 9.010 8.369 0.641 RESID 73 (A): N 118.560 118.560 120.802 -2.242 RESID 73 (A): HA 4.120 4.120 4.202 -0.082 RESID 73 (A): C 177.350 177.350 177.896 -0.546 RESID 73 (A): CA 53.400 53.400 52.681 0.719 RESID 73 (A): CB 20.000 20.000 19.095 0.905 RESID 73 (A): H 7.320 7.320 7.697 -0.377 RESID 74 (G): N 105.060 105.060 105.957 -0.897 RESID 74 (G): C 176.280 176.280 173.880 2.400 RESID 74 (G): CA 46.500 46.500 44.938 1.562 RESID 74 (G): H 7.690 7.690 7.405 0.285 RESID 75 (N): N 115.690 115.690 117.294 -1.604 RESID 75 (N): HA 4.700 4.700 4.828 -0.128 RESID 75 (N): C 174.100 174.100 175.777 -1.677 RESID 75 (N): CA 54.400 54.400 53.368 1.032 RESID 75 (N): CB 40.600 40.600 40.933 -0.333 RESID 75 (N): H 7.710 7.710 8.594 -0.884 RESID 76 (V): N 120.710 120.710 125.155 -4.445 RESID 76 (V): HA 3.950 3.950 3.893 0.057 RESID 76 (V): C 173.190 173.190 175.610 -2.420 RESID 76 (V): CA 62.700 62.700 63.203 -0.503 RESID 76 (V): CB 34.200 34.200 30.719 3.481 RESID 76 (V): H 8.150 8.150 7.262 0.888 RESID 77 (E): N 127.930 127.930 127.153 0.777 RESID 77 (E): HA 4.320 4.320 4.502 -0.182 RESID 77 (E): C 175.850 175.850 175.969 -0.119 RESID 77 (E): CA 58.600 58.600 56.851 1.749 RESID 77 (E): CB 32.100 32.100 30.403 1.697 RESID 77 (E): H 9.040 9.040 9.239 -0.199 RESID 78 (T): N 115.080 115.080 113.629 1.451 RESID 78 (T): HA 5.010 5.010 4.664 0.346 RESID 78 (T): C 170.340 170.340 171.856 -1.516 RESID 78 (T): CA 61.500 61.500 61.456 0.044 RESID 78 (T): CB 72.100 72.100 72.089 0.011 RESID 78 (T): H 7.150 7.150 7.326 -0.176 RESID 79 (L): N 130.190 130.190 125.443 4.747 RESID 79 (L): HA 5.110 5.110 4.941 0.169 RESID 79 (L): C 172.640 172.640 174.034 -1.394 RESID 79 (L): CA 54.200 54.200 53.072 1.129 RESID 79 (L): CB 46.300 46.300 44.345 1.955 RESID 79 (L): H 8.810 8.810 8.429 0.381 RESID 80 (I): N 125.290 125.290 128.002 -2.712 RESID 80 (I): HA 4.890 4.890 4.036 0.854 RESID 80 (I): C 174.260 174.260 173.824 0.436 RESID 80 (I): CA 60.500 60.500 59.970 0.530 RESID 80 (I): CB 40.600 40.600 39.228 1.372 RESID 80 (I): H 8.760 8.760 9.212 -0.452 RESID 81 (V): N 114.530 114.530 126.261 -11.731 RESID 81 (V): HA 4.910 4.910 4.822 0.088 RESID 81 (V): C 175.310 175.310 176.487 -1.177 RESID 81 (V): CA 59.100 59.100 59.035 0.065 RESID 81 (V): CB 37.600 37.600 35.364 2.236 RESID 81 (V): H 8.030 8.030 8.649 -0.619 RESID 82 (K): N 122.730 122.730 122.541 0.189 RESID 82 (K): HA 3.650 3.650 4.104 -0.454 RESID 82 (K): C 174.470 174.470 175.415 -0.945 RESID 82 (K): CA 61.500 61.500 58.939 2.561 RESID 82 (K): CB 34.300 34.300 32.983 1.317 RESID 82 (K): H 9.540 9.540 8.472 1.068 RESID 83 (D): N 108.020 108.020 110.931 -2.911 RESID 83 (D): HA 4.560 4.560 4.728 -0.168 RESID 83 (D): C 175.310 175.310 176.306 -0.996 RESID 83 (D): CA 53.800 53.800 53.564 0.236 RESID 83 (D): CB 44.400 44.400 42.252 2.148 RESID 83 (D): H 7.080 7.080 7.683 -0.603 RESID 84 (M): N 120.990 120.990 118.491 2.499 RESID 84 (M): HA 4.190 4.190 4.298 -0.108 RESID 84 (M): C 177.910 177.910 177.162 0.748 RESID 84 (M): CA 59.000 59.000 57.527 1.473 RESID 84 (M): CB 32.460 32.460 31.951 0.509 RESID 84 (M): H 9.290 9.290 8.687 0.603 RESID 85 (S): N 113.930 113.930 115.945 -2.015 RESID 85 (S): HA 4.310 4.310 4.186 0.124 RESID 85 (S): C 177.010 177.010 176.568 0.442 RESID 85 (S): CA 61.700 61.700 61.348 0.352 RESID 85 (S): CB 63.900 63.900 62.646 1.254 RESID 85 (S): H 8.520 8.520 7.914 0.606 RESID 86 (R): N 120.920 120.920 121.141 -0.221 RESID 86 (R): HA 3.720 3.720 4.083 -0.363 RESID 86 (R): C 179.510 179.510 177.959 1.551 RESID 86 (R): CA 59.360 59.360 57.848 1.512 RESID 86 (R): CB 33.580 33.580 29.701 3.879 RESID 86 (R): H 7.990 7.990 7.830 0.160 RESID 87 (L): N 117.290 117.290 116.075 1.215 RESID 87 (L): HA 3.910 3.910 4.037 -0.127 RESID 87 (L): C 177.080 177.080 176.508 0.572 RESID 87 (L): CA 59.100 59.100 55.396 3.704 RESID 87 (L): CB 43.700 43.700 42.890 0.810 RESID 87 (L): H 7.400 7.400 7.718 -0.318 RESID 88 (G): N 102.420 102.420 105.021 -2.601 RESID 88 (G): C 169.840 169.840 173.869 -4.029 RESID 88 (G): CA 46.200 46.200 44.347 1.853 RESID 88 (G): H 7.430 7.430 7.363 0.067 RESID 89 (R): N 115.910 115.910 120.229 -4.319 RESID 89 (R): HA 4.040 4.040 4.214 -0.174 RESID 89 (R): C 177.540 177.540 176.526 1.014 RESID 89 (R): CA 57.000 57.000 57.381 -0.381 RESID 89 (R): CB 32.610 32.610 30.333 2.277 RESID 89 (R): H 7.160 7.160 8.630 -1.470 RESID 90 (N): N 117.420 117.420 119.719 -2.299 RESID 90 (N): HA 4.620 4.620 4.634 -0.014 RESID 90 (N): C 175.420 175.420 175.542 -0.122 RESID 90 (N): CA 53.350 53.350 52.664 0.686 RESID 90 (N): CB 39.460 39.460 36.817 2.643 RESID 90 (N): H 7.930 7.930 7.963 -0.033 RESID 91 (Y): N 126.420 126.420 124.332 2.088 RESID 91 (Y): HA 3.990 3.990 4.148 -0.158 RESID 91 (Y): C 177.470 177.470 176.901 0.569 RESID 91 (Y): CA 61.970 61.970 61.659 0.311 RESID 91 (Y): CB 38.290 38.290 38.553 -0.263 RESID 91 (Y): H 8.590 8.590 8.509 0.081 RESID 92 (L): N 121.090 121.090 119.648 1.442 RESID 92 (L): HA 3.840 3.840 3.927 -0.087 RESID 92 (L): C 179.580 179.580 178.756 0.824 RESID 92 (L): CA 58.500 58.500 58.520 -0.020 RESID 92 (L): CB 42.200 42.200 41.262 0.938 RESID 92 (L): H 7.860 7.860 8.124 -0.264 RESID 93 (Q): N 117.490 117.490 118.295 -0.805 RESID 93 (Q): HA 3.940 3.940 4.039 -0.099 RESID 93 (Q): C 178.630 178.630 178.881 -0.251 RESID 93 (Q): CA 58.800 58.800 58.501 0.299 RESID 93 (Q): CB 30.100 30.100 28.431 1.669 RESID 93 (Q): H 7.350 7.350 7.762 -0.412 RESID 94 (V): N 118.580 118.580 119.234 -0.654 RESID 94 (V): HA 3.520 3.520 4.034 -0.514 RESID 94 (V): C 177.420 177.420 177.925 -0.505 RESID 94 (V): CA 67.500 67.500 66.676 0.824 RESID 94 (V): CB 32.800 32.800 30.930 1.870 RESID 94 (V): H 8.230 8.230 8.426 -0.196 RESID 95 (G): N 106.450 106.450 107.500 -1.050 RESID 95 (G): C 174.810 174.810 175.436 -0.626 RESID 95 (G): CA 46.800 46.800 46.724 0.076 RESID 95 (G): H 7.760 7.760 7.635 0.125 RESID 96 (F): N 120.590 120.590 123.204 -2.614 RESID 96 (F): HA 3.790 3.790 3.875 -0.085 RESID 96 (F): C 176.780 176.780 176.535 0.245 RESID 96 (F): CA 62.100 62.100 60.781 1.319 RESID 96 (F): CB 39.300 39.300 38.661 0.639 RESID 96 (F): H 7.000 7.000 7.793 -0.793 RESID 97 (Y): N 116.700 116.700 117.327 -0.627 RESID 97 (Y): HA 2.930 2.930 3.791 -0.861 RESID 97 (Y): C 175.500 175.500 177.458 -1.958 RESID 97 (Y): CA 62.700 62.700 62.044 0.656 RESID 97 (Y): CB 37.800 37.800 37.935 -0.135 RESID 97 (Y): H 7.030 7.030 7.854 -0.824 RESID 98 (T): N 104.710 104.710 109.508 -4.798 RESID 98 (T): HA 3.390 3.390 3.469 -0.079 RESID 98 (T): C 176.830 176.830 176.051 0.779 RESID 98 (T): CA 65.200 65.200 64.871 0.329 RESID 98 (T): CB 68.800 68.800 68.795 0.005 RESID 98 (T): H 7.540 7.540 7.487 0.053 RESID 99 (E): N 116.670 116.670 119.288 -2.618 RESID 99 (E): HA 4.210 4.210 4.252 -0.042 RESID 99 (E): C 176.820 176.820 177.314 -0.494 RESID 99 (E): CA 57.200 57.200 58.096 -0.896 RESID 99 (E): CB 30.700 30.700 30.060 0.640 RESID 99 (E): H 8.390 8.390 8.182 0.208 RESID 100 (V): N 117.330 117.330 118.235 -0.905 RESID 100 (V): HA 3.820 3.820 3.984 -0.164 RESID 100 (V): C 176.200 176.200 176.389 -0.189 RESID 100 (V): CA 65.000 65.000 63.108 1.892 RESID 100 (V): CB 32.700 32.700 32.745 -0.045 RESID 100 (V): H 6.590 6.590 7.553 -0.963 RESID 101 (L): N 120.390 120.390 120.902 -0.512 RESID 101 (L): HA 3.620 3.620 3.989 -0.369 RESID 101 (L): C 177.510 177.510 179.482 -1.972 RESID 101 (L): CA 59.700 59.700 57.945 1.755 RESID 101 (L): CB 43.110 43.110 41.462 1.648 RESID 101 (L): H 7.180 7.180 7.627 -0.447 RESID 102 (F): N 114.030 114.030 117.248 -3.218 RESID 102 (F): HA 4.350 4.350 4.575 -0.225 RESID 102 (F): CA 59.610 59.610 59.403 0.207 RESID 102 (F): CB 33.770 33.770 35.242 -1.472 RESID 102 (F): H 8.660 8.660 9.111 -0.451 RESID 103 (P): HA 4.230 4.230 4.106 0.124 RESID 103 (P): C 180.710 180.710 178.978 1.732 RESID 103 (P): CA 66.800 66.800 66.194 0.606 RESID 103 (P): CB 31.660 31.660 31.110 0.549 RESID 104 (Q): N 117.110 117.110 117.152 -0.042 RESID 104 (Q): HA 3.880 3.880 4.027 -0.147 RESID 104 (Q): C 177.700 177.700 177.333 0.367 RESID 104 (Q): CA 59.700 59.700 58.320 1.380 RESID 104 (Q): CB 29.400 29.400 28.352 1.048 RESID 104 (Q): H 7.290 7.290 8.052 -0.762 RESID 105 (K): N 115.380 115.380 114.644 0.736 RESID 105 (K): HA 4.320 4.320 4.498 -0.178 RESID 105 (K): C 174.880 174.880 175.519 -0.639 RESID 105 (K): CA 53.800 53.800 54.862 -1.062 RESID 105 (K): CB 31.700 31.700 32.911 -1.211 RESID 105 (K): H 7.650 7.650 7.963 -0.313 RESID 106 (N): N 116.100 116.100 117.865 -1.765 RESID 106 (N): HA 4.140 4.140 4.335 -0.196 RESID 106 (N): C 173.400 173.400 173.636 -0.236 RESID 106 (N): CA 55.200 55.200 53.950 1.250 RESID 106 (N): CB 37.800 37.800 38.228 -0.428 RESID 106 (N): H 7.730 7.730 8.031 -0.301 RESID 107 (V): N 119.060 119.060 120.627 -1.567 RESID 107 (V): HA 3.730 3.730 4.352 -0.622 RESID 107 (V): C 175.280 175.280 175.462 -0.182 RESID 107 (V): CA 62.100 62.100 60.468 1.632 RESID 107 (V): CB 34.200 34.200 33.668 0.532 RESID 107 (V): H 7.970 7.970 8.319 -0.349 RESID 108 (R): N 129.920 129.920 127.849 2.071 RESID 108 (R): HA 4.170 4.170 4.680 -0.510 RESID 108 (R): C 173.020 173.020 174.639 -1.619 RESID 108 (R): CA 56.690 56.690 54.019 2.671 RESID 108 (R): CB 31.100 31.100 30.567 0.533 RESID 108 (R): H 8.230 8.230 8.268 -0.038 RESID 109 (F): N 129.390 129.390 125.803 3.587 RESID 109 (F): HA 5.110 5.110 4.883 0.227 RESID 109 (F): CA 57.130 57.130 58.537 -1.407 RESID 109 (F): CB 42.890 42.890 40.566 2.324 RESID 109 (F): H 8.550 8.550 8.853 -0.303 RESID 110 (L): N 130.220 130.220 127.165 3.055 RESID 110 (L): HA 4.090 4.090 4.833 -0.743 RESID 110 (L): C 172.360 172.360 173.921 -1.561 RESID 110 (L): CA 54.610 54.610 53.625 0.985 RESID 110 (L): CB 46.700 46.700 45.578 1.122 RESID 110 (L): H 8.290 8.290 8.871 -0.581 RESID 111 (A): N 123.890 123.890 129.939 -6.049 RESID 111 (A): HA 4.580 4.580 4.951 -0.371 RESID 111 (A): C 177.470 177.470 177.793 -0.323 RESID 111 (A): CA 49.800 49.800 50.899 -1.099 RESID 111 (A): CB 20.000 20.000 19.909 0.091 RESID 111 (A): H 7.590 7.590 8.576 -0.986 RESID 112 (I): N 121.690 121.690 124.994 -3.304 RESID 112 (I): HA 3.140 3.140 3.700 -0.560 RESID 112 (I): C 177.350 177.350 177.174 0.176 RESID 112 (I): CA 66.300 66.300 64.621 1.679 RESID 112 (I): CB 39.040 39.040 38.464 0.576 RESID 112 (I): H 7.700 7.700 8.441 -0.741 RESID 113 (N): N 116.220 116.220 117.588 -1.368 RESID 113 (N): HA 4.740 4.740 4.838 -0.098 RESID 113 (N): C 175.110 175.110 173.920 1.190 RESID 113 (N): CA 53.610 53.610 53.290 0.320 RESID 113 (N): CB 39.660 39.660 38.475 1.185 RESID 113 (N): H 8.350 8.350 8.454 -0.104 RESID 114 (N): N 118.560 118.560 117.056 1.504 RESID 114 (N): HA 4.600 4.600 4.708 -0.108 RESID 114 (N): C 174.870 174.870 173.521 1.349 RESID 114 (N): CA 54.340 54.340 53.254 1.086 RESID 114 (N): CB 40.600 40.600 41.342 -0.742 RESID 114 (N): H 8.110 8.110 7.573 0.537 RESID 115 (S): N 114.600 114.600 117.214 -2.614 RESID 115 (S): HA 4.320 4.320 4.492 -0.172 RESID 115 (S): C 174.120 174.120 174.925 -0.805 RESID 115 (S): CA 59.260 59.260 59.327 -0.067 RESID 115 (S): CB 64.200 64.200 63.120 1.080 RESID 115 (S): H 8.010 8.010 8.697 -0.687 RESID 116 (I): N 121.020 121.020 126.896 -5.876 RESID 116 (I): HA 4.020 4.020 3.976 0.044 RESID 116 (I): C 175.590 175.590 176.188 -0.598 RESID 116 (I): CA 62.190 62.190 63.152 -0.962 RESID 116 (I): CB 39.900 39.900 38.351 1.549 RESID 116 (I): H 7.920 7.920 8.537 -0.617 RESID 117 (D): N 124.190 124.190 117.368 6.822 RESID 117 (D): HA 4.590 4.590 4.852 -0.262 RESID 117 (D): C 174.870 174.870 175.112 -0.242 RESID 117 (D): CA 54.780 54.780 53.716 1.064 RESID 117 (D): CB 42.490 42.490 41.180 1.310 RESID 117 (D): H 8.160 8.160 8.178 -0.018 RESID 118 (S): N 116.920 116.920 115.569 1.351 RESID 118 (S): HA 4.250 4.250 4.770 -0.520 RESID 118 (S): C 174.260 174.260 174.829 -0.569 RESID 118 (S): CA 59.770 59.770 58.004 1.766 RESID 118 (S): CB 64.500 64.500 64.306 0.194 RESID 118 (S): H 8.220 8.220 7.848 0.372 RESID 119 (N): N 120.830 120.830 118.037 2.793 RESID 119 (N): HA 4.580 4.580 4.815 -0.235 RESID 119 (N): C 174.120 174.120 174.863 -0.743 RESID 119 (N): CA 54.200 54.200 53.150 1.050 RESID 119 (N): CB 39.700 39.700 39.272 0.428 RESID 119 (N): H 8.330 8.330 8.493 -0.163 N HA C CA CB H RESID 3 (R): 1.200 -0.406 0.945 1.151 0.561 0.475 RESID 4 (T): -0.589 -0.203 0.277 0.889 0.404 -0.114 RESID 5 (S): -0.474 -0.574 -0.261 0.955 0.830 -0.257 RESID 6 (R): -3.948 -0.229 0.901 1.963 2.692 -0.452 RESID 7 (I): 2.489 0.106 2.878 2.090 0.603 0.053 RESID 8 (T): 4.195 -0.057 -0.594 1.268 -1.734 0.109 RESID 9 (A): 0.221 -0.197 -0.749 0.773 2.614 -0.014 RESID 10 (L): -3.533 -0.299 -0.196 0.238 -2.388 -0.329 RESID 11 (Y): -5.909 0.361 0.853 1.425 0.077 -0.608 RESID 12 (E): -6.010 -0.405 -0.989 1.995 -3.714 -0.259 RESID 13 (R): -2.971 -0.100 0.349 0.746 2.715 -1.077 RESID 14 (L): 4.192 -0.390 -2.159 2.957 3.233 -0.960 RESID 15 (S): 1.647 -0.165 -0.180 1.711 0.391 0.298 RESID 16 (R): -3.258 -0.372 0.942 2.171 0.173 0.146 RESID 17 (D): -2.397 -0.475 -0.078 0.252 -0.790 0.441 RESID 18 (D): -1.816 -0.291 -0.385 1.932 1.123 -0.359 RESID 19 (D): -1.286 -0.406 -2.255 2.050 -0.219 -0.545 RESID 20 (L): 1.419 0.263 -0.257 -0.889 1.883 0.141 RESID 21 (T): 4.683 0.193 0.926 -0.235 2.233 0.205 RESID 22 (G): -2.195 ----- 1.143 0.335 ----- -0.184 RESID 23 (E): 0.052 -0.512 0.621 1.323 0.445 0.232 RESID 24 (S): 0.439 -0.304 -0.474 2.065 0.724 -0.003 RESID 25 (N): 0.628 -0.024 -0.444 -0.286 2.330 -0.586 RESID 26 (S): 0.622 -0.580 1.643 -0.425 0.309 -0.268 RESID 27 (I): 6.950 -0.965 1.861 0.643 -2.071 1.053 RESID 28 (T): -3.481 -0.497 0.140 0.706 0.533 -0.377 RESID 29 (N): 1.250 -0.046 -2.638 0.090 1.040 -1.111 RESID 30 (Q): 3.155 -0.360 ----- 2.747 4.201 0.505 RESID 31 (K): -3.271 -0.273 -0.949 1.427 1.325 0.340 RESID 32 (K): -1.492 -0.256 -1.026 0.590 1.279 -0.777 RESID 33 (Y): -1.558 -0.023 1.443 -0.113 1.845 0.438 RESID 34 (L): -0.332 -0.150 -0.714 1.427 2.681 0.169 RESID 35 (E): -0.242 -0.413 -0.381 1.166 0.905 0.586 RESID 36 (D): 0.305 -0.143 ----- 1.330 0.707 0.108 RESID 37 (Y): -0.902 -0.554 1.390 1.630 1.113 -0.003 RESID 38 (A): 1.182 -0.378 -0.884 0.609 0.470 -0.280 RESID 39 (R): 0.326 -0.164 2.297 1.934 0.500 -0.021 RESID 40 (R): 0.576 -0.230 -0.608 1.373 1.141 0.286 RESID 41 (N): -2.369 -0.130 -1.791 0.530 0.708 -0.922 RESID 42 (G): -1.399 ----- 0.701 2.647 ----- -0.610 RESID 43 (F): -0.421 -0.357 -0.461 2.158 -0.887 -0.417 RESID 44 (E): -2.349 -0.113 -0.109 0.773 2.273 -0.134 RESID 45 (N): 2.982 -0.208 -0.105 -0.031 0.799 -0.010 RESID 46 (I): -1.572 0.581 1.714 -0.175 3.631 -0.358 RESID 47 (R): -1.730 -0.103 -0.759 1.652 3.338 0.349 RESID 48 (H): -0.597 0.226 0.501 2.147 1.964 0.027 RESID 49 (F): -2.321 -0.352 -1.350 1.874 3.339 -0.137 RESID 50 (T): -0.753 0.307 -1.026 0.685 1.953 -0.272 RESID 51 (D): 4.973 1.049 -0.778 2.162 1.553 0.142 RESID 52 (D): 4.171 0.011 -1.047 0.266 0.078 1.865 RESID 53 (G): 0.192 ----- -0.316 0.933 ----- 0.221 RESID 54 (F): -3.381 -0.162 -2.062 1.840 3.262 -1.390 RESID 55 (S): 0.537 -0.358 0.821 0.388 -0.806 0.184 RESID 56 (G): 3.785 ----- ----- 0.705 ----- 0.354 RESID 57 (V): -0.495 -0.615 -2.247 2.641 -0.094 0.452 RESID 58 (N): -2.430 0.013 0.682 -0.341 3.094 -0.960 RESID 59 (F): 0.090 -0.131 1.207 2.897 -1.498 0.758 RESID 60 (N): 8.417 0.454 -0.424 -0.227 -0.699 1.031 RESID 61 (R): 0.653 -0.357 ----- -2.832 1.515 -0.279 RESID 62 (P): ----- -0.230 1.163 0.037 0.849 ----- RESID 63 (G): 10.720 ----- 0.288 0.438 ----- 1.543 RESID 64 (F): 2.933 -0.143 -0.188 3.714 2.018 1.046 RESID 65 (Q): -2.790 -0.287 0.602 0.307 0.204 -0.574 RESID 66 (S): 1.219 -0.155 -0.367 1.128 0.599 0.378 RESID 67 (L): 1.334 0.535 -0.213 1.381 0.644 0.552 RESID 68 (I): -0.448 -0.229 0.498 -1.763 -2.343 -0.316 RESID 69 (K): -0.257 -0.214 1.409 1.126 0.921 -0.697 RESID 70 (E): 0.290 -0.084 -0.180 0.937 0.547 -0.415 RESID 71 (V): 1.783 0.107 2.532 -0.737 0.670 0.997 RESID 72 (E): 1.174 -0.581 -1.094 2.245 1.150 0.641 RESID 73 (A): -2.242 -0.082 -0.546 0.719 0.905 -0.377 RESID 74 (G): -0.897 ----- 2.400 1.562 ----- 0.285 RESID 75 (N): -1.604 -0.128 -1.677 1.032 -0.333 -0.884 RESID 76 (V): -4.445 0.057 -2.420 -0.503 3.481 0.888 RESID 77 (E): 0.777 -0.182 -0.119 1.749 1.697 -0.199 RESID 78 (T): 1.451 0.346 -1.516 0.044 0.011 -0.176 RESID 79 (L): 4.747 0.169 -1.394 1.129 1.955 0.381 RESID 80 (I): -2.712 0.854 0.436 0.530 1.372 -0.452 RESID 81 (V): -11.731 0.088 -1.177 0.065 2.236 -0.619 RESID 82 (K): 0.189 -0.454 -0.945 2.561 1.317 1.068 RESID 83 (D): -2.911 -0.168 -0.996 0.236 2.148 -0.603 RESID 84 (M): 2.499 -0.108 0.748 1.473 0.509 0.603 RESID 85 (S): -2.015 0.124 0.442 0.352 1.254 0.606 RESID 86 (R): -0.221 -0.363 1.551 1.512 3.879 0.160 RESID 87 (L): 1.215 -0.127 0.572 3.704 0.810 -0.318 RESID 88 (G): -2.601 ----- -4.029 1.853 ----- 0.067 RESID 89 (R): -4.319 -0.174 1.014 -0.381 2.277 -1.470 RESID 90 (N): -2.299 -0.014 -0.122 0.686 2.643 -0.033 RESID 91 (Y): 2.088 -0.158 0.569 0.311 -0.263 0.081 RESID 92 (L): 1.442 -0.087 0.824 -0.020 0.938 -0.264 RESID 93 (Q): -0.805 -0.099 -0.251 0.299 1.669 -0.412 RESID 94 (V): -0.654 -0.514 -0.505 0.824 1.870 -0.196 RESID 95 (G): -1.050 ----- -0.626 0.076 ----- 0.125 RESID 96 (F): -2.614 -0.085 0.245 1.319 0.639 -0.793 RESID 97 (Y): -0.627 -0.861 -1.958 0.656 -0.135 -0.824 RESID 98 (T): -4.798 -0.079 0.779 0.329 0.005 0.053 RESID 99 (E): -2.618 -0.042 -0.494 -0.896 0.640 0.208 RESID 100 (V): -0.905 -0.164 -0.189 1.892 -0.045 -0.963 RESID 101 (L): -0.512 -0.369 -1.972 1.755 1.648 -0.447 RESID 102 (F): -3.218 -0.225 ----- 0.207 -1.472 -0.451 RESID 103 (P): ----- 0.124 1.732 0.606 0.549 ----- RESID 104 (Q): -0.042 -0.147 0.367 1.380 1.048 -0.762 RESID 105 (K): 0.736 -0.178 -0.639 -1.062 -1.211 -0.313 RESID 106 (N): -1.765 -0.196 -0.236 1.250 -0.428 -0.301 RESID 107 (V): -1.567 -0.622 -0.182 1.632 0.532 -0.349 RESID 108 (R): 2.071 -0.510 -1.619 2.671 0.533 -0.038 RESID 109 (F): 3.587 0.227 ----- -1.407 2.324 -0.303 RESID 110 (L): 3.055 -0.743 -1.561 0.985 1.122 -0.581 RESID 111 (A): -6.049 -0.371 -0.323 -1.099 0.091 -0.986 RESID 112 (I): -3.304 -0.560 0.176 1.679 0.576 -0.741 RESID 113 (N): -1.368 -0.098 1.190 0.320 1.185 -0.104 RESID 114 (N): 1.504 -0.108 1.349 1.086 -0.742 0.537 RESID 115 (S): -2.614 -0.172 -0.805 -0.067 1.080 -0.687 RESID 116 (I): -5.876 0.044 -0.598 -0.962 1.549 -0.617 RESID 117 (D): 6.822 -0.262 -0.242 1.064 1.310 -0.018 RESID 118 (S): 1.351 -0.520 -0.569 1.766 0.194 0.372 RESID 119 (N): 2.793 -0.235 -0.743 1.050 0.428 -0.163 DATA CS_STAT_INFO N RMS: 3.097 ppm Count: 115 Average Difference: 0.263 +/- 3.099 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 126 Average Difference: 0.151 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 112 Average Difference: 0.131 +/- 1.183 ppm DATA CS_STAT_INFO CA RMS: 1.427 ppm Count: 118 Average Difference: -0.918 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 1.654 ppm Count: 110 Average Difference: -0.921 +/- 1.380 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 115 Average Difference: 0.087 +/- 0.583 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.320 4.320 4.530 -0.210 RESID 2 (S): C 174.400 174.400 174.521 -0.121 RESID 2 (S): CA 59.200 59.200 58.335 0.865 RESID 2 (S): CB 64.800 64.800 64.034 0.766 RESID 3 (R): N 123.220 123.220 121.216 2.004 RESID 3 (R): HA 4.230 4.230 4.533 -0.303 RESID 3 (R): C 176.320 176.320 175.652 0.668 RESID 3 (R): CA 57.300 57.300 55.664 1.636 RESID 3 (R): CB 31.600 31.600 30.882 0.718 RESID 3 (R): H 8.590 8.590 8.146 0.444 RESID 4 (T): N 114.540 114.540 114.349 0.191 RESID 4 (T): HA 4.270 4.270 4.036 0.234 RESID 4 (T): C 173.880 173.880 173.129 0.751 RESID 4 (T): CA 62.200 62.200 62.411 -0.211 RESID 4 (T): CB 70.700 70.700 69.062 1.638 RESID 4 (T): H 8.090 8.090 8.331 -0.241 RESID 5 (S): N 117.410 117.410 118.131 -0.721 RESID 5 (S): HA 4.320 4.320 4.162 0.158 RESID 5 (S): C 174.020 174.020 174.161 -0.141 RESID 5 (S): CA 58.900 58.900 59.586 -0.686 RESID 5 (S): CB 64.700 64.700 63.651 1.049 RESID 5 (S): H 8.100 8.100 8.685 -0.585 RESID 6 (R): N 122.330 122.330 122.563 -0.233 RESID 6 (R): HA 4.290 4.290 4.578 -0.288 RESID 6 (R): C 176.850 176.850 175.359 1.491 RESID 6 (R): CA 57.400 57.400 55.282 2.118 RESID 6 (R): CB 33.400 33.400 31.838 1.562 RESID 6 (R): H 8.100 8.100 8.330 -0.230 RESID 7 (I): N 115.270 115.270 115.052 0.218 RESID 7 (I): HA 4.570 4.570 4.423 0.147 RESID 7 (I): C 177.060 177.060 173.676 3.384 RESID 7 (I): CA 62.230 62.230 60.471 1.759 RESID 7 (I): CB 42.180 42.180 42.030 0.150 RESID 7 (I): H 8.550 8.550 8.167 0.383 RESID 8 (T): N 120.840 120.840 119.333 1.507 RESID 8 (T): HA 4.420 4.420 4.468 -0.048 RESID 8 (T): C 172.530 172.530 173.071 -0.541 RESID 8 (T): CA 63.100 63.100 62.018 1.082 RESID 8 (T): CB 69.000 69.000 70.565 -1.565 RESID 8 (T): H 8.030 8.030 8.049 -0.019 RESID 9 (A): N 129.200 129.200 130.067 -0.867 RESID 9 (A): HA 4.780 4.780 4.992 -0.212 RESID 9 (A): C 173.980 173.980 174.819 -0.839 RESID 9 (A): CA 51.300 51.300 50.549 0.751 RESID 9 (A): CB 23.400 23.400 20.658 2.742 RESID 9 (A): H 9.210 9.210 9.252 -0.042 RESID 10 (L): N 124.830 124.830 128.684 -3.854 RESID 10 (L): HA 4.830 4.830 5.195 -0.365 RESID 10 (L): C 174.400 174.400 174.649 -0.249 RESID 10 (L): CA 53.800 53.800 53.545 0.255 RESID 10 (L): CB 41.500 41.500 43.773 -2.273 RESID 10 (L): H 8.720 8.720 9.093 -0.373 RESID 11 (Y): N 122.470 122.470 128.748 -6.278 RESID 11 (Y): HA 5.830 5.830 5.542 0.288 RESID 11 (Y): C 174.120 174.120 173.412 0.708 RESID 11 (Y): CA 57.100 57.100 55.928 1.172 RESID 11 (Y): CB 41.500 41.500 41.884 -0.384 RESID 11 (Y): H 8.000 8.000 8.704 -0.704 RESID 12 (E): N 121.360 121.360 125.865 -4.505 RESID 12 (E): HA 4.200 4.200 4.392 -0.192 RESID 12 (E): C 172.720 172.720 174.213 -1.493 RESID 12 (E): CA 55.700 55.700 54.565 1.135 RESID 12 (E): CB 30.400 30.400 33.001 -2.600 RESID 12 (E): H 7.870 7.870 8.337 -0.467 RESID 13 (R): N 118.180 118.180 117.896 0.284 RESID 13 (R): HA 4.870 4.870 4.781 0.089 RESID 13 (R): C 174.680 174.680 173.511 1.169 RESID 13 (R): CA 55.800 55.800 55.093 0.707 RESID 13 (R): CB 35.360 35.360 34.283 1.077 RESID 13 (R): H 7.290 7.290 8.141 -0.851 RESID 14 (L): N 131.070 131.070 122.393 8.677 RESID 14 (L): HA 4.390 4.390 4.625 -0.235 RESID 14 (L): C 172.930 172.930 174.307 -1.377 RESID 14 (L): CA 56.400 56.400 55.109 1.291 RESID 14 (L): CB 47.800 47.800 45.145 2.655 RESID 14 (L): H 8.010 8.010 8.506 -0.496 RESID 15 (S): N 118.940 118.940 118.935 0.005 RESID 15 (S): HA 4.520 4.520 4.682 -0.162 RESID 15 (S): C 175.380 175.380 174.683 0.697 RESID 15 (S): CA 58.300 58.300 57.263 1.037 RESID 15 (S): CB 65.300 65.300 64.808 0.492 RESID 15 (S): H 8.580 8.580 8.477 0.103 RESID 16 (R): N 123.190 123.190 125.640 -2.450 RESID 16 (R): HA 3.960 3.960 4.201 -0.241 RESID 16 (R): C 177.410 177.410 175.971 1.439 RESID 16 (R): CA 59.500 59.500 57.735 1.765 RESID 16 (R): CB 30.400 30.400 30.438 -0.038 RESID 16 (R): H 8.980 8.980 8.759 0.221 RESID 17 (D): N 115.110 115.110 116.010 -0.900 RESID 17 (D): HA 4.300 4.300 4.569 -0.269 RESID 17 (D): C 176.090 176.090 176.430 -0.340 RESID 17 (D): CA 54.600 54.600 54.194 0.406 RESID 17 (D): CB 40.100 40.100 40.084 0.016 RESID 17 (D): H 8.160 8.160 8.030 0.130 RESID 18 (D): N 119.390 119.390 120.784 -1.394 RESID 18 (D): HA 4.300 4.300 4.530 -0.230 RESID 18 (D): C 175.750 175.750 176.232 -0.482 RESID 18 (D): CA 56.300 56.300 54.432 1.867 RESID 18 (D): CB 42.740 42.740 41.529 1.212 RESID 18 (D): H 7.240 7.240 7.645 -0.405 RESID 19 (D): N 117.850 117.850 119.399 -1.549 RESID 19 (D): HA 4.230 4.230 4.481 -0.251 RESID 19 (D): C 175.300 175.300 175.959 -0.659 RESID 19 (D): CA 56.030 56.030 55.230 0.800 RESID 19 (D): CB 41.060 41.060 41.151 -0.091 RESID 19 (D): H 8.000 8.000 8.625 -0.625 RESID 20 (L): N 120.230 120.230 116.544 3.686 RESID 20 (L): HA 4.380 4.380 4.416 -0.036 RESID 20 (L): C 176.830 176.830 175.735 1.095 RESID 20 (L): CA 55.100 55.100 54.547 0.553 RESID 20 (L): CB 43.480 43.480 42.500 0.980 RESID 20 (L): H 7.960 7.960 7.472 0.488 RESID 21 (T): N 113.040 113.040 111.917 1.123 RESID 21 (T): HA 4.290 4.290 4.499 -0.209 RESID 21 (T): C 174.900 174.900 173.545 1.355 RESID 21 (T): CA 61.970 61.970 61.125 0.845 RESID 21 (T): CB 71.200 71.200 70.642 0.558 RESID 21 (T): H 8.070 8.070 7.726 0.344 RESID 22 (G): N 110.100 110.100 114.021 -3.921 RESID 22 (G): C 175.110 175.110 173.224 1.886 RESID 22 (G): CA 45.970 45.970 45.831 0.139 RESID 22 (G): H 8.230 8.230 7.809 0.421 RESID 23 (E): N 121.940 121.940 119.664 2.276 RESID 23 (E): HA 4.000 4.000 4.141 -0.141 RESID 23 (E): C 178.200 178.200 177.284 0.916 RESID 23 (E): CA 58.900 58.900 58.866 0.034 RESID 23 (E): CB 30.600 30.600 29.767 0.833 RESID 23 (E): H 8.550 8.550 8.657 -0.107 RESID 24 (S): N 114.930 114.930 112.019 2.911 RESID 24 (S): HA 3.990 3.990 4.310 -0.320 RESID 24 (S): C 174.000 174.000 173.753 0.247 RESID 24 (S): CA 61.610 61.610 59.079 2.531 RESID 24 (S): CB 63.600 63.600 63.169 0.431 RESID 24 (S): H 8.290 8.290 8.065 0.225 RESID 25 (N): N 117.820 117.820 117.816 0.004 RESID 25 (N): HA 4.730 4.730 4.931 -0.201 RESID 25 (N): C 174.380 174.380 173.842 0.538 RESID 25 (N): CA 53.100 53.100 52.994 0.106 RESID 25 (N): CB 40.800 40.800 40.582 0.218 RESID 25 (N): H 7.620 7.620 7.712 -0.092 RESID 26 (S): N 115.050 115.050 115.829 -0.779 RESID 26 (S): HA 4.140 4.140 4.511 -0.371 RESID 26 (S): C 174.660 174.660 173.852 0.808 RESID 26 (S): CA 58.500 58.500 58.028 0.472 RESID 26 (S): CB 65.000 65.000 64.220 0.780 RESID 26 (S): H 7.510 7.510 8.262 -0.752 RESID 27 (I): N 124.200 124.200 119.089 5.111 RESID 27 (I): HA 3.460 3.460 3.515 -0.055 RESID 27 (I): C 177.540 177.540 177.674 -0.134 RESID 27 (I): CA 63.440 63.440 64.031 -0.591 RESID 27 (I): CB 36.400 36.400 35.875 0.525 RESID 27 (I): H 8.960 8.960 8.139 0.821 RESID 28 (T): N 114.810 114.810 116.536 -1.726 RESID 28 (T): HA 3.510 3.510 3.995 -0.485 RESID 28 (T): C 176.210 176.210 176.262 -0.052 RESID 28 (T): CA 67.300 67.300 66.868 0.432 RESID 28 (T): CB 69.240 69.240 68.641 0.599 RESID 28 (T): H 8.030 8.030 8.229 -0.199 RESID 29 (N): N 120.670 120.670 117.961 2.709 RESID 29 (N): HA 4.400 4.400 4.396 0.004 RESID 29 (N): C 175.110 175.110 176.984 -1.874 RESID 29 (N): CA 57.100 57.100 57.142 -0.042 RESID 29 (N): CB 38.700 38.700 37.903 0.797 RESID 29 (N): H 7.640 7.640 7.580 0.060 RESID 30 (Q): N 122.180 122.180 120.251 1.929 RESID 30 (Q): HA 3.850 3.850 4.054 -0.204 RESID 30 (Q): CA 61.510 61.510 58.845 2.665 RESID 30 (Q): CB 32.060 32.060 27.821 4.239 RESID 30 (Q): H 8.620 8.620 8.484 0.136 RESID 31 (K): N 116.860 116.860 120.138 -3.278 RESID 31 (K): HA 3.830 3.830 4.090 -0.260 RESID 31 (K): C 178.370 178.370 179.475 -1.105 RESID 31 (K): CA 61.300 61.300 60.114 1.186 RESID 31 (K): CB 33.580 33.580 32.166 1.414 RESID 31 (K): H 8.230 8.230 8.079 0.151 RESID 32 (K): N 117.720 117.720 119.489 -1.769 RESID 32 (K): HA 3.850 3.850 4.292 -0.442 RESID 32 (K): C 177.840 177.840 179.207 -1.367 RESID 32 (K): CA 60.200 60.200 59.695 0.505 RESID 32 (K): CB 33.500 33.500 32.249 1.251 RESID 32 (K): H 7.470 7.470 7.851 -0.381 RESID 33 (Y): N 120.230 120.230 121.246 -1.016 RESID 33 (Y): HA 4.140 4.140 4.132 0.008 RESID 33 (Y): C 178.990 178.990 177.763 1.227 RESID 33 (Y): CA 61.900 61.900 62.133 -0.232 RESID 33 (Y): CB 40.250 40.250 38.448 1.802 RESID 33 (Y): H 8.210 8.210 7.759 0.451 RESID 34 (L): N 117.680 117.680 118.040 -0.360 RESID 34 (L): HA 3.780 3.780 3.978 -0.198 RESID 34 (L): C 178.370 178.370 179.270 -0.900 RESID 34 (L): CA 59.000 59.000 57.236 1.764 RESID 34 (L): CB 43.000 43.000 40.723 2.277 RESID 34 (L): H 8.270 8.270 7.997 0.273 RESID 35 (E): N 120.040 120.040 120.759 -0.719 RESID 35 (E): HA 3.600 3.600 4.070 -0.470 RESID 35 (E): C 178.480 178.480 178.998 -0.518 RESID 35 (E): CA 61.500 61.500 60.072 1.428 RESID 35 (E): CB 30.400 30.400 29.596 0.804 RESID 35 (E): H 8.490 8.490 8.350 0.140 RESID 36 (D): N 119.540 119.540 119.209 0.331 RESID 36 (D): HA 4.200 4.200 4.358 -0.158 RESID 36 (D): CA 58.400 58.400 57.519 0.881 RESID 36 (D): CB 41.400 41.400 41.019 0.382 RESID 36 (D): H 8.410 8.410 8.339 0.071 RESID 37 (Y): N 120.120 120.120 121.098 -0.978 RESID 37 (Y): HA 3.580 3.580 4.135 -0.555 RESID 37 (Y): C 178.270 178.270 176.829 1.441 RESID 37 (Y): CA 63.000 63.000 61.381 1.619 RESID 37 (Y): CB 39.660 39.660 38.543 1.117 RESID 37 (Y): H 7.560 7.560 7.614 -0.054 RESID 38 (A): N 122.290 122.290 121.264 1.026 RESID 38 (A): HA 3.920 3.920 4.274 -0.354 RESID 38 (A): C 178.770 178.770 179.545 -0.775 RESID 38 (A): CA 56.100 56.100 55.576 0.524 RESID 38 (A): CB 18.900 18.900 18.347 0.553 RESID 38 (A): H 8.740 8.740 9.098 -0.358 RESID 39 (R): N 117.070 117.070 116.769 0.301 RESID 39 (R): HA 3.940 3.940 4.089 -0.149 RESID 39 (R): C 180.550 180.550 178.337 2.213 RESID 39 (R): CA 60.200 60.200 58.116 2.084 RESID 39 (R): CB 30.600 30.600 30.033 0.567 RESID 39 (R): H 8.390 8.390 8.093 0.297 RESID 40 (R): N 118.990 118.990 119.031 -0.041 RESID 40 (R): HA 3.850 3.850 4.028 -0.178 RESID 40 (R): C 177.010 177.010 177.865 -0.855 RESID 40 (R): CA 59.500 59.500 58.273 1.228 RESID 40 (R): CB 30.700 30.700 29.514 1.186 RESID 40 (R): H 8.030 8.030 7.712 0.318 RESID 41 (N): N 113.570 113.570 115.479 -1.909 RESID 41 (N): HA 4.320 4.320 4.400 -0.080 RESID 41 (N): C 173.550 173.550 175.076 -1.526 RESID 41 (N): CA 54.400 54.400 53.656 0.744 RESID 41 (N): CB 40.700 40.700 39.607 1.093 RESID 41 (N): H 7.020 7.020 8.019 -0.999 RESID 42 (G): N 106.670 106.670 107.839 -1.169 RESID 42 (G): C 174.120 174.120 173.571 0.549 RESID 42 (G): CA 47.300 47.300 44.776 2.525 RESID 42 (G): H 7.230 7.230 7.448 -0.218 RESID 43 (F): N 119.360 119.360 119.688 -0.328 RESID 43 (F): HA 4.340 4.340 4.661 -0.321 RESID 43 (F): C 174.900 174.900 175.494 -0.594 RESID 43 (F): CA 59.000 59.000 56.910 2.090 RESID 43 (F): CB 39.500 39.500 40.270 -0.770 RESID 43 (F): H 7.870 7.870 8.317 -0.447 RESID 44 (E): N 119.760 119.760 121.757 -1.997 RESID 44 (E): HA 4.370 4.370 4.514 -0.144 RESID 44 (E): C 175.870 175.870 176.294 -0.424 RESID 44 (E): CA 55.510 55.510 54.491 1.019 RESID 44 (E): CB 33.700 33.700 31.445 2.255 RESID 44 (E): H 8.510 8.510 8.773 -0.263 RESID 45 (N): N 118.280 118.280 115.644 2.636 RESID 45 (N): HA 4.160 4.160 4.360 -0.200 RESID 45 (N): C 174.730 174.730 174.663 0.067 RESID 45 (N): CA 54.200 54.200 54.333 -0.133 RESID 45 (N): CB 37.700 37.700 36.623 1.077 RESID 45 (N): H 8.710 8.710 8.828 -0.118 RESID 46 (I): N 117.440 117.440 119.182 -1.742 RESID 46 (I): HA 4.380 4.380 3.968 0.412 RESID 46 (I): C 177.370 177.370 175.596 1.774 RESID 46 (I): CA 62.300 62.300 62.387 -0.087 RESID 46 (I): CB 39.900 39.900 36.253 3.647 RESID 46 (I): H 7.840 7.840 8.198 -0.358 RESID 47 (R): N 126.600 126.600 128.306 -1.706 RESID 47 (R): HA 4.250 4.250 4.377 -0.127 RESID 47 (R): C 173.900 173.900 174.680 -0.780 RESID 47 (R): CA 55.900 55.900 54.356 1.544 RESID 47 (R): CB 35.100 35.100 31.713 3.387 RESID 47 (R): H 8.440 8.440 8.328 0.112 RESID 48 (H): N 122.600 122.600 123.670 -1.070 RESID 48 (H): HA 5.180 5.180 4.860 0.320 RESID 48 (H): C 175.370 175.370 174.822 0.548 RESID 48 (H): CA 57.500 57.500 54.962 2.538 RESID 48 (H): CB 32.500 32.500 30.344 2.156 RESID 48 (H): H 8.530 8.530 8.622 -0.092 RESID 49 (F): N 124.090 124.090 127.113 -3.023 RESID 49 (F): HA 4.480 4.480 4.788 -0.308 RESID 49 (F): C 173.760 173.760 174.939 -1.179 RESID 49 (F): CA 58.400 58.400 56.343 2.058 RESID 49 (F): CB 42.500 42.500 38.701 3.799 RESID 49 (F): H 9.340 9.340 9.582 -0.242 RESID 50 (T): N 117.900 117.900 118.080 -0.180 RESID 50 (T): HA 4.720 4.720 4.744 -0.024 RESID 50 (T): C 172.640 172.640 174.042 -1.402 RESID 50 (T): CA 63.200 63.200 61.180 2.020 RESID 50 (T): CB 72.300 72.300 70.637 1.663 RESID 50 (T): H 8.530 8.530 8.372 0.158 RESID 51 (D): N 127.240 127.240 124.097 3.143 RESID 51 (D): HA 5.270 5.270 4.143 1.127 RESID 51 (D): C 173.530 173.530 174.136 -0.606 RESID 51 (D): CA 55.000 55.000 52.169 2.831 RESID 51 (D): CB 44.300 44.300 42.776 1.524 RESID 51 (D): H 8.560 8.560 8.484 0.076 RESID 52 (D): N 125.700 125.700 121.780 3.920 RESID 52 (D): HA 4.510 4.510 4.512 -0.002 RESID 52 (D): C 175.090 175.090 176.236 -1.146 RESID 52 (D): CA 54.850 54.850 54.434 0.416 RESID 52 (D): CB 42.100 42.100 41.900 0.200 RESID 52 (D): H 9.210 9.210 7.502 1.708 RESID 53 (G): N 113.640 113.640 113.598 0.042 RESID 53 (G): C 173.950 173.950 174.534 -0.584 RESID 53 (G): CA 46.600 46.600 45.546 1.054 RESID 53 (G): H 8.660 8.660 8.394 0.266 RESID 54 (F): N 116.490 116.490 119.853 -3.363 RESID 54 (F): HA 4.480 4.480 4.675 -0.195 RESID 54 (F): C 174.240 174.240 176.157 -1.917 RESID 54 (F): CA 58.200 58.200 56.007 2.193 RESID 54 (F): CB 42.900 42.900 38.787 4.113 RESID 54 (F): H 6.780 6.780 8.328 -1.548 RESID 55 (S): N 118.160 118.160 118.801 -0.641 RESID 55 (S): HA 4.190 4.190 4.558 -0.368 RESID 55 (S): C 175.490 175.490 175.432 0.058 RESID 55 (S): CA 59.000 59.000 58.273 0.727 RESID 55 (S): CB 63.600 63.600 64.307 -0.707 RESID 55 (S): H 8.620 8.620 8.678 -0.058 RESID 56 (G): N 113.640 113.640 109.390 4.250 RESID 56 (G): CA 45.800 45.800 44.799 1.001 RESID 56 (G): H 8.990 8.990 8.572 0.418 RESID 57 (V): N 118.020 118.020 116.673 1.347 RESID 57 (V): HA 3.620 3.620 4.137 -0.517 RESID 57 (V): C 173.800 173.800 175.951 -2.151 RESID 57 (V): CA 64.550 64.550 62.737 1.813 RESID 57 (V): CB 32.610 32.610 33.047 -0.437 RESID 57 (V): H 8.250 8.250 7.667 0.583 RESID 58 (N): N 112.780 112.780 116.497 -3.717 RESID 58 (N): HA 4.480 4.480 4.381 0.099 RESID 58 (N): C 174.310 174.310 173.906 0.404 RESID 58 (N): CA 52.520 52.520 52.375 0.145 RESID 58 (N): CB 41.900 41.900 38.851 3.049 RESID 58 (N): H 6.830 6.830 7.915 -1.085 RESID 59 (F): N 118.570 118.570 119.564 -0.994 RESID 59 (F): HA 3.940 3.940 4.019 -0.079 RESID 59 (F): C 175.310 175.310 174.283 1.027 RESID 59 (F): CA 59.300 59.300 56.847 2.453 RESID 59 (F): CB 38.600 38.600 40.074 -1.474 RESID 59 (F): H 8.950 8.950 8.287 0.663 RESID 60 (N): N 124.690 124.690 116.379 8.311 RESID 60 (N): HA 4.730 4.730 4.278 0.452 RESID 60 (N): C 172.860 172.860 172.965 -0.105 RESID 60 (N): CA 53.000 53.000 53.016 -0.016 RESID 60 (N): CB 37.100 37.100 37.816 -0.716 RESID 60 (N): H 8.620 8.620 7.223 1.397 RESID 61 (R): N 119.260 119.260 118.344 0.916 RESID 61 (R): HA 4.400 4.400 4.582 -0.182 RESID 61 (R): CA 50.590 50.590 53.128 -2.538 RESID 61 (R): CB 32.060 32.060 30.248 1.812 RESID 61 (R): H 7.440 7.440 7.649 -0.209 RESID 62 (P): HA 4.150 4.150 4.355 -0.205 RESID 62 (P): C 179.790 179.790 178.611 1.179 RESID 62 (P): CA 66.200 66.200 66.203 -0.003 RESID 62 (P): CB 32.900 32.900 32.092 0.808 RESID 63 (G): N 117.020 117.020 107.274 9.746 RESID 63 (G): C 176.580 176.580 176.449 0.131 RESID 63 (G): CA 47.700 47.700 47.506 0.194 RESID 63 (G): H 10.740 10.740 8.795 1.945 RESID 64 (F): N 125.390 125.390 122.684 2.706 RESID 64 (F): HA 3.560 3.560 3.972 -0.412 RESID 64 (F): C 176.330 176.330 176.643 -0.313 RESID 64 (F): CA 63.300 63.300 59.625 3.675 RESID 64 (F): CB 40.600 40.600 38.701 1.899 RESID 64 (F): H 9.180 9.180 8.185 0.995 RESID 65 (Q): N 115.560 115.560 117.924 -2.364 RESID 65 (Q): HA 3.690 3.690 4.016 -0.326 RESID 65 (Q): C 179.240 179.240 178.800 0.440 RESID 65 (Q): CA 60.100 60.100 59.533 0.567 RESID 65 (Q): CB 28.400 28.400 28.007 0.393 RESID 65 (Q): H 8.480 8.480 9.043 -0.563 RESID 66 (S): N 116.700 116.700 115.525 1.175 RESID 66 (S): HA 4.080 4.080 4.232 -0.152 RESID 66 (S): C 175.920 175.920 176.202 -0.282 RESID 66 (S): CA 62.930 62.930 61.492 1.438 RESID 66 (S): CB 63.880 63.880 63.176 0.704 RESID 66 (S): H 8.010 8.010 7.427 0.583 RESID 67 (L): N 124.100 124.100 122.644 1.456 RESID 67 (L): HA 2.820 2.820 2.726 0.094 RESID 67 (L): C 177.790 177.790 178.166 -0.376 RESID 67 (L): CA 58.400 58.400 57.025 1.375 RESID 67 (L): CB 41.100 41.100 40.475 0.625 RESID 67 (L): H 7.830 7.830 7.071 0.759 RESID 68 (I): N 118.610 118.610 119.144 -0.534 RESID 68 (I): HA 3.240 3.240 3.489 -0.249 RESID 68 (I): C 177.730 177.730 177.320 0.410 RESID 68 (I): CA 62.100 62.100 63.617 -1.517 RESID 68 (I): CB 35.100 35.100 37.408 -2.308 RESID 68 (I): H 8.030 8.030 8.268 -0.238 RESID 69 (K): N 120.680 120.680 120.246 0.434 RESID 69 (K): HA 3.900 3.900 4.014 -0.114 RESID 69 (K): C 180.050 180.050 179.134 0.916 RESID 69 (K): CA 60.800 60.800 60.061 0.739 RESID 69 (K): CB 32.600 32.600 31.964 0.636 RESID 69 (K): H 7.500 7.500 8.109 -0.609 RESID 70 (E): N 118.700 118.700 118.445 0.255 RESID 70 (E): HA 4.060 4.060 4.161 -0.101 RESID 70 (E): C 178.860 178.860 178.964 -0.104 RESID 70 (E): CA 59.500 59.500 58.860 0.640 RESID 70 (E): CB 29.700 29.700 29.187 0.513 RESID 70 (E): H 7.300 7.300 7.696 -0.396 RESID 71 (V): N 121.570 121.570 119.435 2.135 RESID 71 (V): HA 3.480 3.480 3.480 -0.000 RESID 71 (V): C 180.380 180.380 178.230 2.150 RESID 71 (V): CA 66.100 66.100 66.775 -0.675 RESID 71 (V): CB 32.200 32.200 31.308 0.892 RESID 71 (V): H 8.380 8.380 7.502 0.878 RESID 72 (E): N 120.090 120.090 120.512 -0.422 RESID 72 (E): HA 3.560 3.560 4.052 -0.492 RESID 72 (E): C 177.470 177.470 178.363 -0.893 RESID 72 (E): CA 60.800 60.800 59.022 1.778 RESID 72 (E): CB 30.440 30.440 29.014 1.426 RESID 72 (E): H 9.010 9.010 8.649 0.361 RESID 73 (A): N 118.560 118.560 121.044 -2.484 RESID 73 (A): HA 4.120 4.120 4.301 -0.181 RESID 73 (A): C 177.350 177.350 177.988 -0.638 RESID 73 (A): CA 53.400 53.400 52.102 1.298 RESID 73 (A): CB 20.000 20.000 18.825 1.175 RESID 73 (A): H 7.320 7.320 7.725 -0.405 RESID 74 (G): N 105.060 105.060 106.388 -1.328 RESID 74 (G): C 176.280 176.280 174.473 1.807 RESID 74 (G): CA 46.500 46.500 45.265 1.235 RESID 74 (G): H 7.690 7.690 7.452 0.238 RESID 75 (N): N 115.690 115.690 117.357 -1.667 RESID 75 (N): HA 4.700 4.700 4.762 -0.062 RESID 75 (N): C 174.100 174.100 175.971 -1.871 RESID 75 (N): CA 54.400 54.400 53.705 0.695 RESID 75 (N): CB 40.600 40.600 39.419 1.181 RESID 75 (N): H 7.710 7.710 8.507 -0.797 RESID 76 (V): N 120.710 120.710 122.634 -1.924 RESID 76 (V): HA 3.950 3.950 3.861 0.089 RESID 76 (V): C 173.190 173.190 175.916 -2.726 RESID 76 (V): CA 62.700 62.700 63.671 -0.971 RESID 76 (V): CB 34.200 34.200 31.392 2.808 RESID 76 (V): H 8.150 8.150 7.174 0.976 RESID 77 (E): N 127.930 127.930 125.294 2.636 RESID 77 (E): HA 4.320 4.320 4.703 -0.383 RESID 77 (E): C 175.850 175.850 175.994 -0.144 RESID 77 (E): CA 58.600 58.600 56.370 2.229 RESID 77 (E): CB 32.100 32.100 31.230 0.870 RESID 77 (E): H 9.040 9.040 9.174 -0.134 RESID 78 (T): N 115.080 115.080 114.088 0.992 RESID 78 (T): HA 5.010 5.010 4.640 0.370 RESID 78 (T): C 170.340 170.340 171.956 -1.616 RESID 78 (T): CA 61.500 61.500 61.757 -0.257 RESID 78 (T): CB 72.100 72.100 71.965 0.135 RESID 78 (T): H 7.150 7.150 7.375 -0.225 RESID 79 (L): N 130.190 130.190 125.140 5.050 RESID 79 (L): HA 5.110 5.110 5.024 0.086 RESID 79 (L): C 172.640 172.640 174.140 -1.500 RESID 79 (L): CA 54.200 54.200 53.145 1.055 RESID 79 (L): CB 46.300 46.300 44.605 1.695 RESID 79 (L): H 8.810 8.810 8.641 0.169 RESID 80 (I): N 125.290 125.290 127.468 -2.178 RESID 80 (I): HA 4.890 4.890 4.103 0.787 RESID 80 (I): C 174.260 174.260 173.927 0.333 RESID 80 (I): CA 60.500 60.500 60.082 0.418 RESID 80 (I): CB 40.600 40.600 39.559 1.040 RESID 80 (I): H 8.760 8.760 9.254 -0.494 RESID 81 (V): N 114.530 114.530 126.312 -11.782 RESID 81 (V): HA 4.910 4.910 4.803 0.107 RESID 81 (V): C 175.310 175.310 176.169 -0.859 RESID 81 (V): CA 59.100 59.100 60.212 -1.112 RESID 81 (V): CB 37.600 37.600 35.634 1.966 RESID 81 (V): H 8.030 8.030 8.671 -0.641 RESID 82 (K): N 122.730 122.730 123.731 -1.001 RESID 82 (K): HA 3.650 3.650 3.998 -0.348 RESID 82 (K): C 174.470 174.470 175.048 -0.578 RESID 82 (K): CA 61.500 61.500 58.937 2.563 RESID 82 (K): CB 34.300 34.300 32.818 1.482 RESID 82 (K): H 9.540 9.540 8.996 0.544 RESID 83 (D): N 108.020 108.020 111.312 -3.292 RESID 83 (D): HA 4.560 4.560 4.708 -0.148 RESID 83 (D): C 175.310 175.310 176.789 -1.479 RESID 83 (D): CA 53.800 53.800 53.350 0.450 RESID 83 (D): CB 44.400 44.400 42.587 1.813 RESID 83 (D): H 7.080 7.080 7.704 -0.624 RESID 84 (M): N 120.990 120.990 118.996 1.994 RESID 84 (M): HA 4.190 4.190 4.413 -0.223 RESID 84 (M): C 177.910 177.910 177.349 0.561 RESID 84 (M): CA 59.000 59.000 57.407 1.593 RESID 84 (M): CB 32.460 32.460 31.720 0.740 RESID 84 (M): H 9.290 9.290 8.799 0.491 RESID 85 (S): N 113.930 113.930 116.029 -2.099 RESID 85 (S): HA 4.310 4.310 4.228 0.082 RESID 85 (S): C 177.010 177.010 176.093 0.917 RESID 85 (S): CA 61.700 61.700 61.220 0.480 RESID 85 (S): CB 63.900 63.900 62.775 1.125 RESID 85 (S): H 8.520 8.520 8.032 0.488 RESID 86 (R): N 120.920 120.920 121.282 -0.362 RESID 86 (R): HA 3.720 3.720 4.135 -0.415 RESID 86 (R): C 179.510 179.510 178.475 1.035 RESID 86 (R): CA 59.360 59.360 58.326 1.034 RESID 86 (R): CB 33.580 33.580 29.968 3.611 RESID 86 (R): H 7.990 7.990 7.683 0.307 RESID 87 (L): N 117.290 117.290 117.202 0.088 RESID 87 (L): HA 3.910 3.910 4.086 -0.176 RESID 87 (L): C 177.080 177.080 176.274 0.806 RESID 87 (L): CA 59.100 59.100 55.946 3.154 RESID 87 (L): CB 43.700 43.700 42.783 0.917 RESID 87 (L): H 7.400 7.400 8.426 -1.026 RESID 88 (G): N 102.420 102.420 104.490 -2.070 RESID 88 (G): C 169.840 169.840 173.738 -3.898 RESID 88 (G): CA 46.200 46.200 44.355 1.845 RESID 88 (G): H 7.430 7.430 7.493 -0.063 RESID 89 (R): N 115.910 115.910 119.210 -3.300 RESID 89 (R): HA 4.040 4.040 4.199 -0.159 RESID 89 (R): C 177.540 177.540 176.379 1.161 RESID 89 (R): CA 57.000 57.000 57.207 -0.207 RESID 89 (R): CB 32.610 32.610 30.416 2.194 RESID 89 (R): H 7.160 7.160 8.569 -1.409 RESID 90 (N): N 117.420 117.420 120.447 -3.027 RESID 90 (N): HA 4.620 4.620 4.580 0.040 RESID 90 (N): C 175.420 175.420 175.464 -0.044 RESID 90 (N): CA 53.350 53.350 53.443 -0.093 RESID 90 (N): CB 39.460 39.460 37.409 2.051 RESID 90 (N): H 7.930 7.930 8.450 -0.520 RESID 91 (Y): N 126.420 126.420 125.447 0.973 RESID 91 (Y): HA 3.990 3.990 4.244 -0.254 RESID 91 (Y): C 177.470 177.470 176.833 0.637 RESID 91 (Y): CA 61.970 61.970 61.392 0.578 RESID 91 (Y): CB 38.290 38.290 38.607 -0.317 RESID 91 (Y): H 8.590 8.590 8.356 0.234 RESID 92 (L): N 121.090 121.090 120.766 0.324 RESID 92 (L): HA 3.840 3.840 4.067 -0.227 RESID 92 (L): C 179.580 179.580 179.131 0.449 RESID 92 (L): CA 58.500 58.500 58.474 0.026 RESID 92 (L): CB 42.200 42.200 41.365 0.835 RESID 92 (L): H 7.860 7.860 8.045 -0.185 RESID 93 (Q): N 117.490 117.490 118.628 -1.138 RESID 93 (Q): HA 3.940 3.940 3.827 0.113 RESID 93 (Q): C 178.630 178.630 178.631 -0.001 RESID 93 (Q): CA 58.800 58.800 59.162 -0.362 RESID 93 (Q): CB 30.100 30.100 28.552 1.548 RESID 93 (Q): H 7.350 7.350 7.858 -0.508 RESID 94 (V): N 118.580 118.580 119.493 -0.913 RESID 94 (V): HA 3.520 3.520 4.000 -0.480 RESID 94 (V): C 177.420 177.420 177.836 -0.416 RESID 94 (V): CA 67.500 67.500 67.434 0.066 RESID 94 (V): CB 32.800 32.800 31.476 1.324 RESID 94 (V): H 8.230 8.230 8.632 -0.402 RESID 95 (G): N 106.450 106.450 107.244 -0.794 RESID 95 (G): C 174.810 174.810 175.513 -0.703 RESID 95 (G): CA 46.800 46.800 46.740 0.060 RESID 95 (G): H 7.760 7.760 7.742 0.018 RESID 96 (F): N 120.590 120.590 123.856 -3.266 RESID 96 (F): HA 3.790 3.790 4.209 -0.419 RESID 96 (F): C 176.780 176.780 176.895 -0.115 RESID 96 (F): CA 62.100 62.100 60.171 1.929 RESID 96 (F): CB 39.300 39.300 38.570 0.730 RESID 96 (F): H 7.000 7.000 8.104 -1.104 RESID 97 (Y): N 116.700 116.700 116.401 0.299 RESID 97 (Y): HA 2.930 2.930 3.831 -0.901 RESID 97 (Y): C 175.500 175.500 177.368 -1.868 RESID 97 (Y): CA 62.700 62.700 62.034 0.666 RESID 97 (Y): CB 37.800 37.800 37.254 0.546 RESID 97 (Y): H 7.030 7.030 7.916 -0.886 RESID 98 (T): N 104.710 104.710 110.373 -5.663 RESID 98 (T): HA 3.390 3.390 3.584 -0.194 RESID 98 (T): C 176.830 176.830 175.846 0.984 RESID 98 (T): CA 65.200 65.200 64.803 0.397 RESID 98 (T): CB 68.800 68.800 68.023 0.777 RESID 98 (T): H 7.540 7.540 7.298 0.242 RESID 99 (E): N 116.670 116.670 119.479 -2.809 RESID 99 (E): HA 4.210 4.210 4.328 -0.118 RESID 99 (E): C 176.820 176.820 177.557 -0.737 RESID 99 (E): CA 57.200 57.200 57.759 -0.559 RESID 99 (E): CB 30.700 30.700 29.967 0.733 RESID 99 (E): H 8.390 8.390 8.156 0.234 RESID 100 (V): N 117.330 117.330 117.766 -0.436 RESID 100 (V): HA 3.820 3.820 3.939 -0.119 RESID 100 (V): C 176.200 176.200 176.576 -0.376 RESID 100 (V): CA 65.000 65.000 63.599 1.401 RESID 100 (V): CB 32.700 32.700 32.617 0.083 RESID 100 (V): H 6.590 6.590 7.479 -0.889 RESID 101 (L): N 120.390 120.390 121.135 -0.745 RESID 101 (L): HA 3.620 3.620 4.001 -0.381 RESID 101 (L): C 177.510 177.510 179.556 -2.046 RESID 101 (L): CA 59.700 59.700 57.933 1.767 RESID 101 (L): CB 43.110 43.110 41.489 1.621 RESID 101 (L): H 7.180 7.180 7.677 -0.497 RESID 102 (F): N 114.030 114.030 118.015 -3.985 RESID 102 (F): HA 4.350 4.350 4.470 -0.120 RESID 102 (F): CA 59.610 59.610 60.430 -0.820 RESID 102 (F): CB 33.770 33.770 35.254 -1.484 RESID 102 (F): H 8.660 8.660 9.261 -0.601 RESID 103 (P): HA 4.230 4.230 4.127 0.103 RESID 103 (P): C 180.710 180.710 178.941 1.769 RESID 103 (P): CA 66.800 66.800 66.099 0.701 RESID 103 (P): CB 31.660 31.660 31.126 0.534 RESID 104 (Q): N 117.110 117.110 116.523 0.587 RESID 104 (Q): HA 3.880 3.880 4.053 -0.173 RESID 104 (Q): C 177.700 177.700 177.189 0.511 RESID 104 (Q): CA 59.700 59.700 58.188 1.512 RESID 104 (Q): CB 29.400 29.400 28.408 0.992 RESID 104 (Q): H 7.290 7.290 7.981 -0.691 RESID 105 (K): N 115.380 115.380 113.862 1.518 RESID 105 (K): HA 4.320 4.320 4.525 -0.205 RESID 105 (K): C 174.880 174.880 175.483 -0.603 RESID 105 (K): CA 53.800 53.800 54.554 -0.754 RESID 105 (K): CB 31.700 31.700 32.968 -1.268 RESID 105 (K): H 7.650 7.650 7.930 -0.280 RESID 106 (N): N 116.100 116.100 117.832 -1.732 RESID 106 (N): HA 4.140 4.140 4.315 -0.175 RESID 106 (N): C 173.400 173.400 173.116 0.284 RESID 106 (N): CA 55.200 55.200 53.862 1.338 RESID 106 (N): CB 37.800 37.800 38.657 -0.858 RESID 106 (N): H 7.730 7.730 7.986 -0.256 RESID 107 (V): N 119.060 119.060 122.213 -3.153 RESID 107 (V): HA 3.730 3.730 4.411 -0.681 RESID 107 (V): C 175.280 175.280 175.229 0.051 RESID 107 (V): CA 62.100 62.100 60.374 1.726 RESID 107 (V): CB 34.200 34.200 34.900 -0.700 RESID 107 (V): H 7.970 7.970 8.446 -0.476 RESID 108 (R): N 129.920 129.920 126.955 2.965 RESID 108 (R): HA 4.170 4.170 4.690 -0.520 RESID 108 (R): C 173.020 173.020 174.902 -1.882 RESID 108 (R): CA 56.690 56.690 54.582 2.108 RESID 108 (R): CB 31.100 31.100 30.659 0.441 RESID 108 (R): H 8.230 8.230 8.535 -0.305 RESID 109 (F): N 129.390 129.390 124.873 4.517 RESID 109 (F): HA 5.110 5.110 4.945 0.165 RESID 109 (F): CA 57.130 57.130 58.475 -1.345 RESID 109 (F): CB 42.890 42.890 41.168 1.722 RESID 109 (F): H 8.550 8.550 8.839 -0.289 RESID 110 (L): N 130.220 130.220 126.562 3.658 RESID 110 (L): HA 4.090 4.090 4.824 -0.734 RESID 110 (L): C 172.360 172.360 173.904 -1.544 RESID 110 (L): CA 54.610 54.610 53.826 0.784 RESID 110 (L): CB 46.700 46.700 45.630 1.070 RESID 110 (L): H 8.290 8.290 8.624 -0.334 RESID 111 (A): N 123.890 123.890 129.917 -6.027 RESID 111 (A): HA 4.580 4.580 5.002 -0.422 RESID 111 (A): C 177.470 177.470 177.696 -0.226 RESID 111 (A): CA 49.800 49.800 51.012 -1.212 RESID 111 (A): CB 20.000 20.000 20.291 -0.291 RESID 111 (A): H 7.590 7.590 8.571 -0.981 RESID 112 (I): N 121.690 121.690 125.394 -3.704 RESID 112 (I): HA 3.140 3.140 3.696 -0.556 RESID 112 (I): C 177.350 177.350 177.308 0.042 RESID 112 (I): CA 66.300 66.300 64.506 1.794 RESID 112 (I): CB 39.040 39.040 38.558 0.482 RESID 112 (I): H 7.700 7.700 8.445 -0.745 RESID 113 (N): N 116.220 116.220 117.129 -0.909 RESID 113 (N): HA 4.740 4.740 4.692 0.048 RESID 113 (N): C 175.110 175.110 174.206 0.904 RESID 113 (N): CA 53.610 53.610 54.306 -0.696 RESID 113 (N): CB 39.660 39.660 39.246 0.414 RESID 113 (N): H 8.350 8.350 8.526 -0.176 RESID 114 (N): N 118.560 118.560 115.879 2.681 RESID 114 (N): HA 4.600 4.600 4.765 -0.165 RESID 114 (N): C 174.870 174.870 173.248 1.622 RESID 114 (N): CA 54.340 54.340 52.967 1.373 RESID 114 (N): CB 40.600 40.600 41.328 -0.729 RESID 114 (N): H 8.110 8.110 7.500 0.610 RESID 115 (S): N 114.600 114.600 115.921 -1.321 RESID 115 (S): HA 4.320 4.320 4.462 -0.142 RESID 115 (S): C 174.120 174.120 175.301 -1.181 RESID 115 (S): CA 59.260 59.260 58.706 0.554 RESID 115 (S): CB 64.200 64.200 63.355 0.845 RESID 115 (S): H 8.010 8.010 8.679 -0.669 RESID 116 (I): N 121.020 121.020 124.249 -3.229 RESID 116 (I): HA 4.020 4.020 3.897 0.123 RESID 116 (I): C 175.590 175.590 175.422 0.168 RESID 116 (I): CA 62.190 62.190 63.266 -1.076 RESID 116 (I): CB 39.900 39.900 37.808 2.092 RESID 116 (I): H 7.920 7.920 8.504 -0.584 RESID 117 (D): N 124.190 124.190 115.989 8.201 RESID 117 (D): HA 4.590 4.590 4.658 -0.068 RESID 117 (D): C 174.870 174.870 175.298 -0.428 RESID 117 (D): CA 54.780 54.780 53.583 1.197 RESID 117 (D): CB 42.490 42.490 40.948 1.542 RESID 117 (D): H 8.160 8.160 8.392 -0.232 RESID 118 (S): N 116.920 116.920 115.892 1.028 RESID 118 (S): HA 4.250 4.250 4.595 -0.345 RESID 118 (S): C 174.260 174.260 173.710 0.550 RESID 118 (S): CA 59.770 59.770 59.137 0.633 RESID 118 (S): CB 64.500 64.500 63.853 0.647 RESID 118 (S): H 8.220 8.220 8.361 -0.141 RESID 119 (N): N 120.830 120.830 119.981 0.849 RESID 119 (N): HA 4.580 4.580 4.842 -0.262 RESID 119 (N): C 174.120 174.120 173.491 0.629 RESID 119 (N): CA 54.200 54.200 53.158 1.042 RESID 119 (N): CB 39.700 39.700 40.053 -0.353 RESID 119 (N): H 8.330 8.330 8.329 0.001 N HA C CA CB H RESID 3 (R): 2.004 -0.303 0.668 1.636 0.718 0.444 RESID 4 (T): 0.191 0.234 0.751 -0.211 1.638 -0.241 RESID 5 (S): -0.721 0.158 -0.141 -0.686 1.049 -0.585 RESID 6 (R): -0.233 -0.288 1.491 2.118 1.562 -0.230 RESID 7 (I): 0.218 0.147 3.384 1.759 0.150 0.383 RESID 8 (T): 1.507 -0.048 -0.541 1.082 -1.565 -0.019 RESID 9 (A): -0.867 -0.212 -0.839 0.751 2.742 -0.042 RESID 10 (L): -3.854 -0.365 -0.249 0.255 -2.273 -0.373 RESID 11 (Y): -6.278 0.288 0.708 1.172 -0.384 -0.704 RESID 12 (E): -4.505 -0.192 -1.493 1.135 -2.600 -0.467 RESID 13 (R): 0.284 0.089 1.169 0.707 1.077 -0.851 RESID 14 (L): 8.677 -0.235 -1.377 1.291 2.655 -0.496 RESID 15 (S): 0.005 -0.162 0.697 1.037 0.492 0.103 RESID 16 (R): -2.450 -0.241 1.439 1.765 -0.038 0.221 RESID 17 (D): -0.900 -0.269 -0.340 0.406 0.016 0.130 RESID 18 (D): -1.394 -0.230 -0.482 1.867 1.212 -0.405 RESID 19 (D): -1.549 -0.251 -0.659 0.800 -0.091 -0.625 RESID 20 (L): 3.686 -0.036 1.095 0.553 0.980 0.488 RESID 21 (T): 1.123 -0.209 1.355 0.845 0.558 0.344 RESID 22 (G): -3.921 ----- 1.886 0.139 ----- 0.421 RESID 23 (E): 2.276 -0.141 0.916 0.034 0.833 -0.107 RESID 24 (S): 2.911 -0.320 0.247 2.531 0.431 0.225 RESID 25 (N): 0.004 -0.201 0.538 0.106 0.218 -0.092 RESID 26 (S): -0.779 -0.371 0.808 0.472 0.780 -0.752 RESID 27 (I): 5.111 -0.055 -0.134 -0.591 0.525 0.821 RESID 28 (T): -1.726 -0.485 -0.052 0.432 0.599 -0.199 RESID 29 (N): 2.709 0.004 -1.874 -0.042 0.797 0.060 RESID 30 (Q): 1.929 -0.204 ----- 2.665 4.239 0.136 RESID 31 (K): -3.278 -0.260 -1.105 1.186 1.414 0.151 RESID 32 (K): -1.769 -0.442 -1.367 0.505 1.251 -0.381 RESID 33 (Y): -1.016 0.008 1.227 -0.232 1.802 0.451 RESID 34 (L): -0.360 -0.198 -0.900 1.764 2.277 0.273 RESID 35 (E): -0.719 -0.470 -0.518 1.428 0.804 0.140 RESID 36 (D): 0.331 -0.158 ----- 0.881 0.382 0.071 RESID 37 (Y): -0.978 -0.555 1.441 1.619 1.117 -0.054 RESID 38 (A): 1.026 -0.354 -0.775 0.524 0.553 -0.358 RESID 39 (R): 0.301 -0.149 2.213 2.084 0.567 0.297 RESID 40 (R): -0.041 -0.178 -0.855 1.228 1.186 0.318 RESID 41 (N): -1.909 -0.080 -1.526 0.744 1.093 -0.999 RESID 42 (G): -1.169 ----- 0.549 2.525 ----- -0.218 RESID 43 (F): -0.328 -0.321 -0.594 2.090 -0.770 -0.447 RESID 44 (E): -1.997 -0.144 -0.424 1.019 2.255 -0.263 RESID 45 (N): 2.636 -0.200 0.067 -0.133 1.077 -0.118 RESID 46 (I): -1.742 0.412 1.774 -0.087 3.647 -0.358 RESID 47 (R): -1.706 -0.127 -0.780 1.544 3.387 0.112 RESID 48 (H): -1.070 0.320 0.548 2.538 2.156 -0.092 RESID 49 (F): -3.023 -0.308 -1.179 2.058 3.799 -0.242 RESID 50 (T): -0.180 -0.024 -1.402 2.020 1.663 0.158 RESID 51 (D): 3.143 1.127 -0.606 2.831 1.524 0.076 RESID 52 (D): 3.920 -0.002 -1.146 0.416 0.200 1.708 RESID 53 (G): 0.042 ----- -0.584 1.054 ----- 0.266 RESID 54 (F): -3.363 -0.195 -1.917 2.193 4.113 -1.548 RESID 55 (S): -0.641 -0.368 0.058 0.727 -0.707 -0.058 RESID 56 (G): 4.250 ----- ----- 1.001 ----- 0.418 RESID 57 (V): 1.347 -0.517 -2.151 1.813 -0.437 0.583 RESID 58 (N): -3.717 0.099 0.404 0.145 3.049 -1.085 RESID 59 (F): -0.994 -0.079 1.027 2.453 -1.474 0.663 RESID 60 (N): 8.311 0.452 -0.105 -0.016 -0.716 1.397 RESID 61 (R): 0.916 -0.182 ----- -2.538 1.812 -0.209 RESID 62 (P): ----- -0.205 1.179 -0.003 0.808 ----- RESID 63 (G): 9.746 ----- 0.131 0.194 ----- 1.945 RESID 64 (F): 2.706 -0.412 -0.313 3.675 1.899 0.995 RESID 65 (Q): -2.364 -0.326 0.440 0.567 0.393 -0.563 RESID 66 (S): 1.175 -0.152 -0.282 1.438 0.704 0.583 RESID 67 (L): 1.456 0.094 -0.376 1.375 0.625 0.759 RESID 68 (I): -0.534 -0.249 0.410 -1.517 -2.308 -0.238 RESID 69 (K): 0.434 -0.114 0.916 0.739 0.636 -0.609 RESID 70 (E): 0.255 -0.101 -0.104 0.640 0.513 -0.396 RESID 71 (V): 2.135 -0.000 2.150 -0.675 0.892 0.878 RESID 72 (E): -0.422 -0.492 -0.893 1.778 1.426 0.361 RESID 73 (A): -2.484 -0.181 -0.638 1.298 1.175 -0.405 RESID 74 (G): -1.328 ----- 1.807 1.235 ----- 0.238 RESID 75 (N): -1.667 -0.062 -1.871 0.695 1.181 -0.797 RESID 76 (V): -1.924 0.089 -2.726 -0.971 2.808 0.976 RESID 77 (E): 2.636 -0.383 -0.144 2.229 0.870 -0.134 RESID 78 (T): 0.992 0.370 -1.616 -0.257 0.135 -0.225 RESID 79 (L): 5.050 0.086 -1.500 1.055 1.695 0.169 RESID 80 (I): -2.178 0.787 0.333 0.418 1.040 -0.494 RESID 81 (V): -11.782 0.107 -0.859 -1.112 1.966 -0.641 RESID 82 (K): -1.001 -0.348 -0.578 2.563 1.482 0.544 RESID 83 (D): -3.292 -0.148 -1.479 0.450 1.813 -0.624 RESID 84 (M): 1.994 -0.223 0.561 1.593 0.740 0.491 RESID 85 (S): -2.099 0.082 0.917 0.480 1.125 0.488 RESID 86 (R): -0.362 -0.415 1.035 1.034 3.611 0.307 RESID 87 (L): 0.088 -0.176 0.806 3.154 0.917 -1.026 RESID 88 (G): -2.070 ----- -3.898 1.845 ----- -0.063 RESID 89 (R): -3.300 -0.159 1.161 -0.207 2.194 -1.409 RESID 90 (N): -3.027 0.040 -0.044 -0.093 2.051 -0.520 RESID 91 (Y): 0.973 -0.254 0.637 0.578 -0.317 0.234 RESID 92 (L): 0.324 -0.227 0.449 0.026 0.835 -0.185 RESID 93 (Q): -1.138 0.113 -0.001 -0.362 1.548 -0.508 RESID 94 (V): -0.913 -0.480 -0.416 0.066 1.324 -0.402 RESID 95 (G): -0.794 ----- -0.703 0.060 ----- 0.018 RESID 96 (F): -3.266 -0.419 -0.115 1.929 0.730 -1.104 RESID 97 (Y): 0.299 -0.901 -1.868 0.666 0.546 -0.886 RESID 98 (T): -5.663 -0.194 0.984 0.397 0.777 0.242 RESID 99 (E): -2.809 -0.118 -0.737 -0.559 0.733 0.234 RESID 100 (V): -0.436 -0.119 -0.376 1.401 0.083 -0.889 RESID 101 (L): -0.745 -0.381 -2.046 1.767 1.621 -0.497 RESID 102 (F): -3.985 -0.120 ----- -0.820 -1.484 -0.601 RESID 103 (P): ----- 0.103 1.769 0.701 0.534 ----- RESID 104 (Q): 0.587 -0.173 0.511 1.512 0.992 -0.691 RESID 105 (K): 1.518 -0.205 -0.603 -0.754 -1.268 -0.280 RESID 106 (N): -1.732 -0.175 0.284 1.338 -0.858 -0.256 RESID 107 (V): -3.153 -0.681 0.051 1.726 -0.700 -0.476 RESID 108 (R): 2.965 -0.520 -1.882 2.108 0.441 -0.305 RESID 109 (F): 4.517 0.165 ----- -1.345 1.722 -0.289 RESID 110 (L): 3.658 -0.734 -1.544 0.784 1.070 -0.334 RESID 111 (A): -6.027 -0.422 -0.226 -1.212 -0.291 -0.981 RESID 112 (I): -3.704 -0.556 0.042 1.794 0.482 -0.745 RESID 113 (N): -0.909 0.048 0.904 -0.696 0.414 -0.176 RESID 114 (N): 2.681 -0.165 1.622 1.373 -0.729 0.610 RESID 115 (S): -1.321 -0.142 -1.181 0.554 0.845 -0.669 RESID 116 (I): -3.229 0.123 0.168 -1.076 2.092 -0.584 RESID 117 (D): 8.201 -0.068 -0.428 1.197 1.542 -0.232 RESID 118 (S): 1.028 -0.345 0.550 0.633 0.647 -0.141 RESID 119 (N): 0.849 -0.262 0.629 1.042 -0.353 0.001 DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 115 Average Difference: 0.206 +/- 3.052 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 126 Average Difference: 0.131 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 112 Average Difference: 0.078 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.357 ppm Count: 118 Average Difference: -0.837 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 1.538 ppm Count: 110 Average Difference: -0.886 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 115 Average Difference: 0.096 +/- 0.581 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.320 4.320 4.141 0.179 RESID 2 (S): C 174.400 174.400 173.995 0.405 RESID 2 (S): CA 59.200 59.200 58.421 0.779 RESID 2 (S): CB 64.800 64.800 63.562 1.238 RESID 3 (R): N 123.220 123.220 122.774 0.446 RESID 3 (R): HA 4.230 4.230 4.305 -0.075 RESID 3 (R): C 176.320 176.320 176.048 0.272 RESID 3 (R): CA 57.300 57.300 57.333 -0.033 RESID 3 (R): CB 31.600 31.600 30.030 1.570 RESID 3 (R): H 8.590 8.590 8.613 -0.023 RESID 4 (T): N 114.540 114.540 113.734 0.806 RESID 4 (T): HA 4.270 4.270 4.557 -0.287 RESID 4 (T): C 173.880 173.880 174.077 -0.197 RESID 4 (T): CA 62.200 62.200 61.950 0.250 RESID 4 (T): CB 70.700 70.700 69.734 0.966 RESID 4 (T): H 8.090 8.090 7.786 0.304 RESID 5 (S): N 117.410 117.410 118.151 -0.741 RESID 5 (S): HA 4.320 4.320 4.310 0.010 RESID 5 (S): C 174.020 174.020 174.642 -0.622 RESID 5 (S): CA 58.900 58.900 58.921 -0.021 RESID 5 (S): CB 64.700 64.700 62.989 1.710 RESID 5 (S): H 8.100 8.100 8.366 -0.266 RESID 6 (R): N 122.330 122.330 123.054 -0.724 RESID 6 (R): HA 4.290 4.290 4.466 -0.176 RESID 6 (R): C 176.850 176.850 176.334 0.516 RESID 6 (R): CA 57.400 57.400 55.763 1.637 RESID 6 (R): CB 33.400 33.400 30.747 2.653 RESID 6 (R): H 8.100 8.100 8.154 -0.054 RESID 7 (I): N 115.270 115.270 113.274 1.996 RESID 7 (I): HA 4.570 4.570 4.510 0.060 RESID 7 (I): C 177.060 177.060 174.302 2.758 RESID 7 (I): CA 62.230 62.230 60.055 2.175 RESID 7 (I): CB 42.180 42.180 41.687 0.493 RESID 7 (I): H 8.550 8.550 8.677 -0.127 RESID 8 (T): N 120.840 120.840 118.320 2.520 RESID 8 (T): HA 4.420 4.420 4.447 -0.027 RESID 8 (T): C 172.530 172.530 173.425 -0.895 RESID 8 (T): CA 63.100 63.100 61.908 1.192 RESID 8 (T): CB 69.000 69.000 70.251 -1.251 RESID 8 (T): H 8.030 8.030 7.915 0.115 RESID 9 (A): N 129.200 129.200 128.643 0.557 RESID 9 (A): HA 4.780 4.780 5.049 -0.269 RESID 9 (A): C 173.980 173.980 174.795 -0.815 RESID 9 (A): CA 51.300 51.300 50.492 0.808 RESID 9 (A): CB 23.400 23.400 20.829 2.571 RESID 9 (A): H 9.210 9.210 9.152 0.058 RESID 10 (L): N 124.830 124.830 128.573 -3.743 RESID 10 (L): HA 4.830 4.830 5.265 -0.435 RESID 10 (L): C 174.400 174.400 174.655 -0.255 RESID 10 (L): CA 53.800 53.800 53.537 0.263 RESID 10 (L): CB 41.500 41.500 44.122 -2.622 RESID 10 (L): H 8.720 8.720 9.215 -0.495 RESID 11 (Y): N 122.470 122.470 128.834 -6.364 RESID 11 (Y): HA 5.830 5.830 5.666 0.164 RESID 11 (Y): C 174.120 174.120 173.446 0.674 RESID 11 (Y): CA 57.100 57.100 55.512 1.588 RESID 11 (Y): CB 41.500 41.500 41.721 -0.221 RESID 11 (Y): H 8.000 8.000 8.747 -0.747 RESID 12 (E): N 121.360 121.360 125.928 -4.568 RESID 12 (E): HA 4.200 4.200 4.485 -0.285 RESID 12 (E): C 172.720 172.720 173.801 -1.081 RESID 12 (E): CA 55.700 55.700 54.992 0.708 RESID 12 (E): CB 30.400 30.400 33.350 -2.950 RESID 12 (E): H 7.870 7.870 8.493 -0.623 RESID 13 (R): N 118.180 118.180 121.303 -3.123 RESID 13 (R): HA 4.870 4.870 4.455 0.415 RESID 13 (R): C 174.680 174.680 174.075 0.605 RESID 13 (R): CA 55.800 55.800 55.257 0.543 RESID 13 (R): CB 35.360 35.360 31.703 3.658 RESID 13 (R): H 7.290 7.290 8.348 -1.058 RESID 14 (L): N 131.070 131.070 125.075 5.995 RESID 14 (L): HA 4.390 4.390 4.722 -0.332 RESID 14 (L): C 172.930 172.930 175.763 -2.833 RESID 14 (L): CA 56.400 56.400 53.617 2.783 RESID 14 (L): CB 47.800 47.800 43.519 4.281 RESID 14 (L): H 8.010 8.010 8.412 -0.402 RESID 15 (S): N 118.940 118.940 119.303 -0.363 RESID 15 (S): HA 4.520 4.520 4.556 -0.036 RESID 15 (S): C 175.380 175.380 175.331 0.049 RESID 15 (S): CA 58.300 58.300 58.127 0.173 RESID 15 (S): CB 65.300 65.300 63.884 1.416 RESID 15 (S): H 8.580 8.580 8.774 -0.194 RESID 16 (R): N 123.190 123.190 126.689 -3.499 RESID 16 (R): HA 3.960 3.960 4.275 -0.315 RESID 16 (R): C 177.410 177.410 175.938 1.472 RESID 16 (R): CA 59.500 59.500 57.517 1.983 RESID 16 (R): CB 30.400 30.400 30.336 0.064 RESID 16 (R): H 8.980 8.980 8.928 0.052 RESID 17 (D): N 115.110 115.110 117.937 -2.827 RESID 17 (D): HA 4.300 4.300 4.468 -0.168 RESID 17 (D): C 176.090 176.090 175.869 0.221 RESID 17 (D): CA 54.600 54.600 54.833 -0.233 RESID 17 (D): CB 40.100 40.100 40.123 -0.023 RESID 17 (D): H 8.160 8.160 7.956 0.204 RESID 18 (D): N 119.390 119.390 119.045 0.345 RESID 18 (D): HA 4.300 4.300 4.410 -0.110 RESID 18 (D): C 175.750 175.750 175.767 -0.017 RESID 18 (D): CA 56.300 56.300 54.981 1.319 RESID 18 (D): CB 42.740 42.740 40.545 2.195 RESID 18 (D): H 7.240 7.240 7.695 -0.455 RESID 19 (D): N 117.850 117.850 116.151 1.699 RESID 19 (D): HA 4.230 4.230 4.524 -0.294 RESID 19 (D): C 175.300 175.300 176.055 -0.755 RESID 19 (D): CA 56.030 56.030 54.708 1.322 RESID 19 (D): CB 41.060 41.060 40.155 0.905 RESID 19 (D): H 8.000 8.000 8.747 -0.747 RESID 20 (L): N 120.230 120.230 113.329 6.901 RESID 20 (L): HA 4.380 4.380 4.730 -0.350 RESID 20 (L): C 176.830 176.830 176.061 0.769 RESID 20 (L): CA 55.100 55.100 54.670 0.430 RESID 20 (L): CB 43.480 43.480 43.913 -0.433 RESID 20 (L): H 7.960 7.960 7.536 0.424 RESID 21 (T): N 113.040 113.040 114.435 -1.395 RESID 21 (T): HA 4.290 4.290 4.219 0.071 RESID 21 (T): C 174.900 174.900 174.262 0.638 RESID 21 (T): CA 61.970 61.970 63.348 -1.378 RESID 21 (T): CB 71.200 71.200 69.029 2.171 RESID 21 (T): H 8.070 8.070 7.789 0.281 RESID 22 (G): N 110.100 110.100 110.502 -0.402 RESID 22 (G): C 175.110 175.110 174.082 1.028 RESID 22 (G): CA 45.970 45.970 44.498 1.472 RESID 22 (G): H 8.230 8.230 7.899 0.331 RESID 23 (E): N 121.940 121.940 120.185 1.755 RESID 23 (E): HA 4.000 4.000 4.074 -0.074 RESID 23 (E): C 178.200 178.200 176.943 1.257 RESID 23 (E): CA 58.900 58.900 58.596 0.304 RESID 23 (E): CB 30.600 30.600 29.728 0.872 RESID 23 (E): H 8.550 8.550 8.671 -0.121 RESID 24 (S): N 114.930 114.930 111.107 3.823 RESID 24 (S): HA 3.990 3.990 4.273 -0.283 RESID 24 (S): C 174.000 174.000 173.906 0.094 RESID 24 (S): CA 61.610 61.610 58.703 2.907 RESID 24 (S): CB 63.600 63.600 62.902 0.698 RESID 24 (S): H 8.290 8.290 8.231 0.059 RESID 25 (N): N 117.820 117.820 119.643 -1.823 RESID 25 (N): HA 4.730 4.730 4.909 -0.179 RESID 25 (N): C 174.380 174.380 173.468 0.912 RESID 25 (N): CA 53.100 53.100 52.842 0.258 RESID 25 (N): CB 40.800 40.800 40.353 0.447 RESID 25 (N): H 7.620 7.620 7.814 -0.194 RESID 26 (S): N 115.050 115.050 114.709 0.341 RESID 26 (S): HA 4.140 4.140 4.636 -0.496 RESID 26 (S): C 174.660 174.660 174.204 0.456 RESID 26 (S): CA 58.500 58.500 57.433 1.067 RESID 26 (S): CB 65.000 65.000 66.028 -1.028 RESID 26 (S): H 7.510 7.510 7.931 -0.421 RESID 27 (I): N 124.200 124.200 124.811 -0.611 RESID 27 (I): HA 3.460 3.460 3.722 -0.262 RESID 27 (I): C 177.540 177.540 178.080 -0.540 RESID 27 (I): CA 63.440 63.440 64.950 -1.510 RESID 27 (I): CB 36.400 36.400 37.004 -0.604 RESID 27 (I): H 8.960 8.960 8.749 0.211 RESID 28 (T): N 114.810 114.810 114.700 0.110 RESID 28 (T): HA 3.510 3.510 3.940 -0.430 RESID 28 (T): C 176.210 176.210 176.509 -0.299 RESID 28 (T): CA 67.300 67.300 66.512 0.788 RESID 28 (T): CB 69.240 69.240 68.213 1.026 RESID 28 (T): H 8.030 8.030 8.360 -0.330 RESID 29 (N): N 120.670 120.670 118.575 2.095 RESID 29 (N): HA 4.400 4.400 4.498 -0.098 RESID 29 (N): C 175.110 175.110 177.825 -2.715 RESID 29 (N): CA 57.100 57.100 56.560 0.540 RESID 29 (N): CB 38.700 38.700 38.417 0.283 RESID 29 (N): H 7.640 7.640 8.217 -0.577 RESID 30 (Q): N 122.180 122.180 118.849 3.331 RESID 30 (Q): HA 3.850 3.850 4.091 -0.241 RESID 30 (Q): CA 61.510 61.510 59.002 2.508 RESID 30 (Q): CB 32.060 32.060 28.335 3.725 RESID 30 (Q): H 8.620 8.620 8.118 0.502 RESID 31 (K): N 116.860 116.860 119.781 -2.921 RESID 31 (K): HA 3.830 3.830 4.136 -0.306 RESID 31 (K): C 178.370 178.370 179.259 -0.889 RESID 31 (K): CA 61.300 61.300 59.892 1.408 RESID 31 (K): CB 33.580 33.580 32.158 1.422 RESID 31 (K): H 8.230 8.230 7.929 0.301 RESID 32 (K): N 117.720 117.720 119.283 -1.563 RESID 32 (K): HA 3.850 3.850 4.081 -0.231 RESID 32 (K): C 177.840 177.840 178.833 -0.993 RESID 32 (K): CA 60.200 60.200 59.417 0.783 RESID 32 (K): CB 33.500 33.500 32.321 1.179 RESID 32 (K): H 7.470 7.470 7.780 -0.310 RESID 33 (Y): N 120.230 120.230 121.455 -1.225 RESID 33 (Y): HA 4.140 4.140 4.113 0.027 RESID 33 (Y): C 178.990 178.990 177.832 1.158 RESID 33 (Y): CA 61.900 61.900 62.050 -0.150 RESID 33 (Y): CB 40.250 40.250 38.356 1.894 RESID 33 (Y): H 8.210 8.210 7.809 0.401 RESID 34 (L): N 117.680 117.680 118.137 -0.457 RESID 34 (L): HA 3.780 3.780 3.915 -0.135 RESID 34 (L): C 178.370 178.370 179.171 -0.801 RESID 34 (L): CA 59.000 59.000 57.730 1.270 RESID 34 (L): CB 43.000 43.000 40.388 2.612 RESID 34 (L): H 8.270 8.270 8.198 0.072 RESID 35 (E): N 120.040 120.040 119.778 0.262 RESID 35 (E): HA 3.600 3.600 3.994 -0.394 RESID 35 (E): C 178.480 178.480 178.999 -0.519 RESID 35 (E): CA 61.500 61.500 60.268 1.232 RESID 35 (E): CB 30.400 30.400 29.385 1.015 RESID 35 (E): H 8.490 8.490 8.057 0.433 RESID 36 (D): N 119.540 119.540 119.153 0.387 RESID 36 (D): HA 4.200 4.200 4.366 -0.166 RESID 36 (D): CA 58.400 58.400 57.852 0.548 RESID 36 (D): CB 41.400 41.400 40.845 0.555 RESID 36 (D): H 8.410 8.410 8.361 0.049 RESID 37 (Y): N 120.120 120.120 119.978 0.142 RESID 37 (Y): HA 3.580 3.580 4.159 -0.579 RESID 37 (Y): C 178.270 178.270 176.733 1.537 RESID 37 (Y): CA 63.000 63.000 60.868 2.132 RESID 37 (Y): CB 39.660 39.660 38.617 1.044 RESID 37 (Y): H 7.560 7.560 7.266 0.294 RESID 38 (A): N 122.290 122.290 121.352 0.938 RESID 38 (A): HA 3.920 3.920 4.164 -0.244 RESID 38 (A): C 178.770 178.770 179.490 -0.720 RESID 38 (A): CA 56.100 56.100 55.528 0.572 RESID 38 (A): CB 18.900 18.900 18.360 0.539 RESID 38 (A): H 8.740 8.740 9.103 -0.363 RESID 39 (R): N 117.070 117.070 117.176 -0.106 RESID 39 (R): HA 3.940 3.940 4.031 -0.091 RESID 39 (R): C 180.550 180.550 178.225 2.325 RESID 39 (R): CA 60.200 60.200 58.329 1.871 RESID 39 (R): CB 30.600 30.600 29.999 0.601 RESID 39 (R): H 8.390 8.390 8.510 -0.120 RESID 40 (R): N 118.990 118.990 118.721 0.269 RESID 40 (R): HA 3.850 3.850 4.025 -0.175 RESID 40 (R): C 177.010 177.010 177.888 -0.878 RESID 40 (R): CA 59.500 59.500 58.113 1.387 RESID 40 (R): CB 30.700 30.700 29.508 1.192 RESID 40 (R): H 8.030 8.030 7.689 0.341 RESID 41 (N): N 113.570 113.570 115.432 -1.862 RESID 41 (N): HA 4.320 4.320 4.328 -0.008 RESID 41 (N): C 173.550 173.550 175.260 -1.710 RESID 41 (N): CA 54.400 54.400 53.662 0.738 RESID 41 (N): CB 40.700 40.700 39.446 1.254 RESID 41 (N): H 7.020 7.020 7.954 -0.934 RESID 42 (G): N 106.670 106.670 107.435 -0.765 RESID 42 (G): C 174.120 174.120 173.529 0.591 RESID 42 (G): CA 47.300 47.300 44.577 2.723 RESID 42 (G): H 7.230 7.230 7.476 -0.246 RESID 43 (F): N 119.360 119.360 119.776 -0.416 RESID 43 (F): HA 4.340 4.340 4.710 -0.370 RESID 43 (F): C 174.900 174.900 175.233 -0.333 RESID 43 (F): CA 59.000 59.000 56.038 2.962 RESID 43 (F): CB 39.500 39.500 39.920 -0.420 RESID 43 (F): H 7.870 7.870 8.249 -0.379 RESID 44 (E): N 119.760 119.760 122.635 -2.875 RESID 44 (E): HA 4.370 4.370 4.463 -0.093 RESID 44 (E): C 175.870 175.870 176.047 -0.177 RESID 44 (E): CA 55.510 55.510 54.654 0.856 RESID 44 (E): CB 33.700 33.700 31.580 2.120 RESID 44 (E): H 8.510 8.510 8.590 -0.080 RESID 45 (N): N 118.280 118.280 114.945 3.335 RESID 45 (N): HA 4.160 4.160 4.338 -0.178 RESID 45 (N): C 174.730 174.730 174.279 0.451 RESID 45 (N): CA 54.200 54.200 54.196 0.004 RESID 45 (N): CB 37.700 37.700 36.983 0.717 RESID 45 (N): H 8.710 8.710 8.731 -0.021 RESID 46 (I): N 117.440 117.440 118.765 -1.325 RESID 46 (I): HA 4.380 4.380 3.771 0.609 RESID 46 (I): C 177.370 177.370 175.578 1.792 RESID 46 (I): CA 62.300 62.300 62.520 -0.220 RESID 46 (I): CB 39.900 39.900 36.091 3.809 RESID 46 (I): H 7.840 7.840 8.164 -0.324 RESID 47 (R): N 126.600 126.600 127.965 -1.365 RESID 47 (R): HA 4.250 4.250 4.377 -0.127 RESID 47 (R): C 173.900 173.900 174.817 -0.917 RESID 47 (R): CA 55.900 55.900 54.088 1.812 RESID 47 (R): CB 35.100 35.100 31.958 3.142 RESID 47 (R): H 8.440 8.440 8.075 0.365 RESID 48 (H): N 122.600 122.600 123.583 -0.983 RESID 48 (H): HA 5.180 5.180 4.976 0.204 RESID 48 (H): C 175.370 175.370 174.835 0.535 RESID 48 (H): CA 57.500 57.500 55.308 2.192 RESID 48 (H): CB 32.500 32.500 30.274 2.226 RESID 48 (H): H 8.530 8.530 8.560 -0.030 RESID 49 (F): N 124.090 124.090 126.170 -2.080 RESID 49 (F): HA 4.480 4.480 4.878 -0.398 RESID 49 (F): C 173.760 173.760 174.786 -1.026 RESID 49 (F): CA 58.400 58.400 56.769 1.631 RESID 49 (F): CB 42.500 42.500 39.078 3.422 RESID 49 (F): H 9.340 9.340 9.648 -0.308 RESID 50 (T): N 117.900 117.900 118.340 -0.440 RESID 50 (T): HA 4.720 4.720 4.452 0.268 RESID 50 (T): C 172.640 172.640 174.101 -1.461 RESID 50 (T): CA 63.200 63.200 62.311 0.889 RESID 50 (T): CB 72.300 72.300 69.898 2.402 RESID 50 (T): H 8.530 8.530 8.559 -0.029 RESID 51 (D): N 127.240 127.240 125.414 1.826 RESID 51 (D): HA 5.270 5.270 4.537 0.733 RESID 51 (D): C 173.530 173.530 174.016 -0.486 RESID 51 (D): CA 55.000 55.000 52.786 2.214 RESID 51 (D): CB 44.300 44.300 43.841 0.459 RESID 51 (D): H 8.560 8.560 8.175 0.385 RESID 52 (D): N 125.700 125.700 121.502 4.198 RESID 52 (D): HA 4.510 4.510 4.530 -0.020 RESID 52 (D): C 175.090 175.090 175.998 -0.908 RESID 52 (D): CA 54.850 54.850 54.208 0.642 RESID 52 (D): CB 42.100 42.100 42.207 -0.107 RESID 52 (D): H 9.210 9.210 7.528 1.682 RESID 53 (G): N 113.640 113.640 113.866 -0.226 RESID 53 (G): C 173.950 173.950 174.014 -0.064 RESID 53 (G): CA 46.600 46.600 45.714 0.886 RESID 53 (G): H 8.660 8.660 8.582 0.078 RESID 54 (F): N 116.490 116.490 120.230 -3.740 RESID 54 (F): HA 4.480 4.480 4.712 -0.232 RESID 54 (F): C 174.240 174.240 176.278 -2.038 RESID 54 (F): CA 58.200 58.200 55.743 2.457 RESID 54 (F): CB 42.900 42.900 39.278 3.622 RESID 54 (F): H 6.780 6.780 8.199 -1.419 RESID 55 (S): N 118.160 118.160 117.847 0.313 RESID 55 (S): HA 4.190 4.190 4.498 -0.308 RESID 55 (S): C 175.490 175.490 175.135 0.355 RESID 55 (S): CA 59.000 59.000 58.761 0.238 RESID 55 (S): CB 63.600 63.600 64.499 -0.899 RESID 55 (S): H 8.620 8.620 8.513 0.107 RESID 56 (G): N 113.640 113.640 109.241 4.399 RESID 56 (G): CA 45.800 45.800 45.131 0.669 RESID 56 (G): H 8.990 8.990 8.699 0.291 RESID 57 (V): N 118.020 118.020 118.720 -0.700 RESID 57 (V): HA 3.620 3.620 4.113 -0.493 RESID 57 (V): C 173.800 173.800 174.835 -1.035 RESID 57 (V): CA 64.550 64.550 62.137 2.413 RESID 57 (V): CB 32.610 32.610 32.816 -0.206 RESID 57 (V): H 8.250 8.250 7.878 0.372 RESID 58 (N): N 112.780 112.780 115.437 -2.657 RESID 58 (N): HA 4.480 4.480 4.475 0.005 RESID 58 (N): C 174.310 174.310 174.259 0.051 RESID 58 (N): CA 52.520 52.520 52.946 -0.426 RESID 58 (N): CB 41.900 41.900 38.551 3.349 RESID 58 (N): H 6.830 6.830 7.497 -0.667 RESID 59 (F): N 118.570 118.570 119.212 -0.642 RESID 59 (F): HA 3.940 3.940 3.164 0.776 RESID 59 (F): C 175.310 175.310 175.309 0.001 RESID 59 (F): CA 59.300 59.300 58.955 0.345 RESID 59 (F): CB 38.600 38.600 37.658 0.942 RESID 59 (F): H 8.950 8.950 7.525 1.425 RESID 60 (N): N 124.690 124.690 115.323 9.367 RESID 60 (N): HA 4.730 4.730 4.155 0.575 RESID 60 (N): C 172.860 172.860 173.080 -0.220 RESID 60 (N): CA 53.000 53.000 53.393 -0.393 RESID 60 (N): CB 37.100 37.100 37.760 -0.660 RESID 60 (N): H 8.620 8.620 7.697 0.923 RESID 61 (R): N 119.260 119.260 118.944 0.316 RESID 61 (R): HA 4.400 4.400 4.429 -0.029 RESID 61 (R): CA 50.590 50.590 53.323 -2.733 RESID 61 (R): CB 32.060 32.060 29.837 2.223 RESID 61 (R): H 7.440 7.440 7.697 -0.257 RESID 62 (P): HA 4.150 4.150 4.352 -0.202 RESID 62 (P): C 179.790 179.790 178.539 1.251 RESID 62 (P): CA 66.200 66.200 66.210 -0.010 RESID 62 (P): CB 32.900 32.900 32.116 0.784 RESID 63 (G): N 117.020 117.020 107.053 9.967 RESID 63 (G): C 176.580 176.580 176.529 0.051 RESID 63 (G): CA 47.700 47.700 47.374 0.326 RESID 63 (G): H 10.740 10.740 8.755 1.985 RESID 64 (F): N 125.390 125.390 122.739 2.651 RESID 64 (F): HA 3.560 3.560 3.983 -0.423 RESID 64 (F): C 176.330 176.330 177.024 -0.694 RESID 64 (F): CA 63.300 63.300 60.310 2.990 RESID 64 (F): CB 40.600 40.600 38.759 1.841 RESID 64 (F): H 9.180 9.180 8.255 0.925 RESID 65 (Q): N 115.560 115.560 118.390 -2.830 RESID 65 (Q): HA 3.690 3.690 4.019 -0.329 RESID 65 (Q): C 179.240 179.240 178.798 0.442 RESID 65 (Q): CA 60.100 60.100 59.413 0.687 RESID 65 (Q): CB 28.400 28.400 28.172 0.228 RESID 65 (Q): H 8.480 8.480 8.987 -0.507 RESID 66 (S): N 116.700 116.700 116.244 0.456 RESID 66 (S): HA 4.080 4.080 4.306 -0.226 RESID 66 (S): C 175.920 175.920 176.275 -0.355 RESID 66 (S): CA 62.930 62.930 62.132 0.798 RESID 66 (S): CB 63.880 63.880 63.188 0.692 RESID 66 (S): H 8.010 8.010 7.712 0.298 RESID 67 (L): N 124.100 124.100 122.721 1.379 RESID 67 (L): HA 2.820 2.820 2.379 0.441 RESID 67 (L): C 177.790 177.790 177.988 -0.198 RESID 67 (L): CA 58.400 58.400 57.183 1.217 RESID 67 (L): CB 41.100 41.100 40.520 0.580 RESID 67 (L): H 7.830 7.830 7.496 0.334 RESID 68 (I): N 118.610 118.610 118.703 -0.093 RESID 68 (I): HA 3.240 3.240 3.523 -0.283 RESID 68 (I): C 177.730 177.730 177.882 -0.152 RESID 68 (I): CA 62.100 62.100 63.651 -1.551 RESID 68 (I): CB 35.100 35.100 36.253 -1.153 RESID 68 (I): H 8.030 8.030 8.125 -0.095 RESID 69 (K): N 120.680 120.680 120.874 -0.194 RESID 69 (K): HA 3.900 3.900 4.181 -0.281 RESID 69 (K): C 180.050 180.050 179.009 1.041 RESID 69 (K): CA 60.800 60.800 60.037 0.763 RESID 69 (K): CB 32.600 32.600 32.137 0.463 RESID 69 (K): H 7.500 7.500 8.280 -0.780 RESID 70 (E): N 118.700 118.700 117.753 0.947 RESID 70 (E): HA 4.060 4.060 4.164 -0.104 RESID 70 (E): C 178.860 178.860 178.995 -0.135 RESID 70 (E): CA 59.500 59.500 58.976 0.524 RESID 70 (E): CB 29.700 29.700 29.558 0.142 RESID 70 (E): H 7.300 7.300 7.854 -0.554 RESID 71 (V): N 121.570 121.570 119.506 2.064 RESID 71 (V): HA 3.480 3.480 3.468 0.012 RESID 71 (V): C 180.380 180.380 178.662 1.718 RESID 71 (V): CA 66.100 66.100 66.213 -0.113 RESID 71 (V): CB 32.200 32.200 31.270 0.930 RESID 71 (V): H 8.380 8.380 7.461 0.919 RESID 72 (E): N 120.090 120.090 120.598 -0.508 RESID 72 (E): HA 3.560 3.560 3.989 -0.429 RESID 72 (E): C 177.470 177.470 178.550 -1.080 RESID 72 (E): CA 60.800 60.800 58.992 1.808 RESID 72 (E): CB 30.440 30.440 28.909 1.531 RESID 72 (E): H 9.010 9.010 8.577 0.433 RESID 73 (A): N 118.560 118.560 121.494 -2.934 RESID 73 (A): HA 4.120 4.120 4.123 -0.003 RESID 73 (A): C 177.350 177.350 178.129 -0.779 RESID 73 (A): CA 53.400 53.400 52.957 0.443 RESID 73 (A): CB 20.000 20.000 19.216 0.784 RESID 73 (A): H 7.320 7.320 7.550 -0.230 RESID 74 (G): N 105.060 105.060 105.733 -0.673 RESID 74 (G): C 176.280 176.280 173.843 2.437 RESID 74 (G): CA 46.500 46.500 44.917 1.583 RESID 74 (G): H 7.690 7.690 7.629 0.061 RESID 75 (N): N 115.690 115.690 116.870 -1.180 RESID 75 (N): HA 4.700 4.700 4.822 -0.122 RESID 75 (N): C 174.100 174.100 175.536 -1.436 RESID 75 (N): CA 54.400 54.400 53.441 0.959 RESID 75 (N): CB 40.600 40.600 40.531 0.069 RESID 75 (N): H 7.710 7.710 8.669 -0.959 RESID 76 (V): N 120.710 120.710 124.049 -3.339 RESID 76 (V): HA 3.950 3.950 4.114 -0.164 RESID 76 (V): C 173.190 173.190 175.297 -2.107 RESID 76 (V): CA 62.700 62.700 62.573 0.127 RESID 76 (V): CB 34.200 34.200 30.680 3.520 RESID 76 (V): H 8.150 8.150 7.172 0.978 RESID 77 (E): N 127.930 127.930 126.254 1.676 RESID 77 (E): HA 4.320 4.320 4.477 -0.157 RESID 77 (E): C 175.850 175.850 175.897 -0.047 RESID 77 (E): CA 58.600 58.600 56.699 1.901 RESID 77 (E): CB 32.100 32.100 30.321 1.779 RESID 77 (E): H 9.040 9.040 9.053 -0.013 RESID 78 (T): N 115.080 115.080 113.267 1.813 RESID 78 (T): HA 5.010 5.010 4.551 0.459 RESID 78 (T): C 170.340 170.340 171.831 -1.491 RESID 78 (T): CA 61.500 61.500 61.450 0.050 RESID 78 (T): CB 72.100 72.100 71.766 0.334 RESID 78 (T): H 7.150 7.150 7.255 -0.105 RESID 79 (L): N 130.190 130.190 125.585 4.605 RESID 79 (L): HA 5.110 5.110 4.870 0.240 RESID 79 (L): C 172.640 172.640 174.048 -1.408 RESID 79 (L): CA 54.200 54.200 53.195 1.005 RESID 79 (L): CB 46.300 46.300 44.378 1.922 RESID 79 (L): H 8.810 8.810 8.457 0.353 RESID 80 (I): N 125.290 125.290 127.462 -2.172 RESID 80 (I): HA 4.890 4.890 4.181 0.710 RESID 80 (I): C 174.260 174.260 173.967 0.293 RESID 80 (I): CA 60.500 60.500 60.238 0.262 RESID 80 (I): CB 40.600 40.600 39.286 1.314 RESID 80 (I): H 8.760 8.760 9.213 -0.453 RESID 81 (V): N 114.530 114.530 125.568 -11.038 RESID 81 (V): HA 4.910 4.910 4.829 0.081 RESID 81 (V): C 175.310 175.310 176.260 -0.950 RESID 81 (V): CA 59.100 59.100 59.914 -0.814 RESID 81 (V): CB 37.600 37.600 35.805 1.795 RESID 81 (V): H 8.030 8.030 8.841 -0.811 RESID 82 (K): N 122.730 122.730 121.796 0.934 RESID 82 (K): HA 3.650 3.650 4.050 -0.400 RESID 82 (K): C 174.470 174.470 175.291 -0.821 RESID 82 (K): CA 61.500 61.500 58.448 3.052 RESID 82 (K): CB 34.300 34.300 32.816 1.484 RESID 82 (K): H 9.540 9.540 9.058 0.482 RESID 83 (D): N 108.020 108.020 111.434 -3.414 RESID 83 (D): HA 4.560 4.560 4.704 -0.144 RESID 83 (D): C 175.310 175.310 176.693 -1.383 RESID 83 (D): CA 53.800 53.800 53.389 0.411 RESID 83 (D): CB 44.400 44.400 42.526 1.874 RESID 83 (D): H 7.080 7.080 7.718 -0.638 RESID 84 (M): N 120.990 120.990 119.193 1.797 RESID 84 (M): HA 4.190 4.190 4.447 -0.257 RESID 84 (M): C 177.910 177.910 177.383 0.527 RESID 84 (M): CA 59.000 59.000 57.183 1.817 RESID 84 (M): CB 32.460 32.460 31.635 0.825 RESID 84 (M): H 9.290 9.290 8.788 0.502 RESID 85 (S): N 113.930 113.930 115.930 -2.000 RESID 85 (S): HA 4.310 4.310 4.258 0.052 RESID 85 (S): C 177.010 177.010 176.347 0.663 RESID 85 (S): CA 61.700 61.700 61.377 0.323 RESID 85 (S): CB 63.900 63.900 63.017 0.882 RESID 85 (S): H 8.520 8.520 8.052 0.468 RESID 86 (R): N 120.920 120.920 121.850 -0.930 RESID 86 (R): HA 3.720 3.720 4.061 -0.341 RESID 86 (R): C 179.510 179.510 178.113 1.397 RESID 86 (R): CA 59.360 59.360 59.017 0.343 RESID 86 (R): CB 33.580 33.580 30.021 3.559 RESID 86 (R): H 7.990 7.990 7.694 0.296 RESID 87 (L): N 117.290 117.290 116.793 0.497 RESID 87 (L): HA 3.910 3.910 3.843 0.067 RESID 87 (L): C 177.080 177.080 176.718 0.362 RESID 87 (L): CA 59.100 59.100 56.689 2.411 RESID 87 (L): CB 43.700 43.700 42.525 1.175 RESID 87 (L): H 7.400 7.400 8.356 -0.956 RESID 88 (G): N 102.420 102.420 103.874 -1.454 RESID 88 (G): C 169.840 169.840 173.480 -3.640 RESID 88 (G): CA 46.200 46.200 44.405 1.795 RESID 88 (G): H 7.430 7.430 7.495 -0.065 RESID 89 (R): N 115.910 115.910 119.017 -3.107 RESID 89 (R): HA 4.040 4.040 4.158 -0.118 RESID 89 (R): C 177.540 177.540 176.494 1.046 RESID 89 (R): CA 57.000 57.000 57.152 -0.152 RESID 89 (R): CB 32.610 32.610 30.343 2.267 RESID 89 (R): H 7.160 7.160 8.492 -1.332 RESID 90 (N): N 117.420 117.420 120.834 -3.414 RESID 90 (N): HA 4.620 4.620 4.556 0.064 RESID 90 (N): C 175.420 175.420 175.554 -0.134 RESID 90 (N): CA 53.350 53.350 53.579 -0.229 RESID 90 (N): CB 39.460 39.460 37.385 2.075 RESID 90 (N): H 7.930 7.930 8.514 -0.584 RESID 91 (Y): N 126.420 126.420 125.354 1.066 RESID 91 (Y): HA 3.990 3.990 4.205 -0.215 RESID 91 (Y): C 177.470 177.470 176.766 0.704 RESID 91 (Y): CA 61.970 61.970 61.431 0.539 RESID 91 (Y): CB 38.290 38.290 38.588 -0.298 RESID 91 (Y): H 8.590 8.590 8.361 0.229 RESID 92 (L): N 121.090 121.090 120.107 0.983 RESID 92 (L): HA 3.840 3.840 3.889 -0.049 RESID 92 (L): C 179.580 179.580 178.632 0.948 RESID 92 (L): CA 58.500 58.500 58.609 -0.110 RESID 92 (L): CB 42.200 42.200 41.067 1.133 RESID 92 (L): H 7.860 7.860 8.157 -0.297 RESID 93 (Q): N 117.490 117.490 118.141 -0.651 RESID 93 (Q): HA 3.940 3.940 3.859 0.081 RESID 93 (Q): C 178.630 178.630 178.858 -0.228 RESID 93 (Q): CA 58.800 58.800 58.348 0.452 RESID 93 (Q): CB 30.100 30.100 27.896 2.204 RESID 93 (Q): H 7.350 7.350 7.803 -0.453 RESID 94 (V): N 118.580 118.580 119.107 -0.527 RESID 94 (V): HA 3.520 3.520 4.005 -0.485 RESID 94 (V): C 177.420 177.420 177.856 -0.436 RESID 94 (V): CA 67.500 67.500 66.381 1.119 RESID 94 (V): CB 32.800 32.800 31.199 1.601 RESID 94 (V): H 8.230 8.230 8.525 -0.295 RESID 95 (G): N 106.450 106.450 107.716 -1.266 RESID 95 (G): C 174.810 174.810 175.463 -0.653 RESID 95 (G): CA 46.800 46.800 46.597 0.203 RESID 95 (G): H 7.760 7.760 7.727 0.033 RESID 96 (F): N 120.590 120.590 123.103 -2.513 RESID 96 (F): HA 3.790 3.790 3.844 -0.054 RESID 96 (F): C 176.780 176.780 176.486 0.294 RESID 96 (F): CA 62.100 62.100 60.920 1.180 RESID 96 (F): CB 39.300 39.300 38.661 0.639 RESID 96 (F): H 7.000 7.000 8.009 -1.009 RESID 97 (Y): N 116.700 116.700 116.650 0.050 RESID 97 (Y): HA 2.930 2.930 3.855 -0.925 RESID 97 (Y): C 175.500 175.500 177.569 -2.069 RESID 97 (Y): CA 62.700 62.700 61.232 1.468 RESID 97 (Y): CB 37.800 37.800 37.880 -0.080 RESID 97 (Y): H 7.030 7.030 7.767 -0.737 RESID 98 (T): N 104.710 104.710 108.741 -4.031 RESID 98 (T): HA 3.390 3.390 3.657 -0.267 RESID 98 (T): C 176.830 176.830 176.085 0.745 RESID 98 (T): CA 65.200 65.200 64.330 0.870 RESID 98 (T): CB 68.800 68.800 68.699 0.101 RESID 98 (T): H 7.540 7.540 7.466 0.074 RESID 99 (E): N 116.670 116.670 119.873 -3.203 RESID 99 (E): HA 4.210 4.210 4.340 -0.130 RESID 99 (E): C 176.820 176.820 176.612 0.208 RESID 99 (E): CA 57.200 57.200 57.697 -0.497 RESID 99 (E): CB 30.700 30.700 30.898 -0.198 RESID 99 (E): H 8.390 8.390 8.178 0.212 RESID 100 (V): N 117.330 117.330 118.827 -1.497 RESID 100 (V): HA 3.820 3.820 3.979 -0.159 RESID 100 (V): C 176.200 176.200 176.794 -0.594 RESID 100 (V): CA 65.000 65.000 63.221 1.779 RESID 100 (V): CB 32.700 32.700 32.842 -0.142 RESID 100 (V): H 6.590 6.590 7.471 -0.881 RESID 101 (L): N 120.390 120.390 121.279 -0.889 RESID 101 (L): HA 3.620 3.620 3.959 -0.339 RESID 101 (L): C 177.510 177.510 179.384 -1.874 RESID 101 (L): CA 59.700 59.700 58.068 1.633 RESID 101 (L): CB 43.110 43.110 41.348 1.762 RESID 101 (L): H 7.180 7.180 7.865 -0.685 RESID 102 (F): N 114.030 114.030 117.100 -3.070 RESID 102 (F): HA 4.350 4.350 4.517 -0.167 RESID 102 (F): CA 59.610 59.610 59.784 -0.174 RESID 102 (F): CB 33.770 33.770 35.336 -1.565 RESID 102 (F): H 8.660 8.660 8.949 -0.289 RESID 103 (P): HA 4.230 4.230 4.126 0.104 RESID 103 (P): C 180.710 180.710 178.697 2.013 RESID 103 (P): CA 66.800 66.800 66.028 0.772 RESID 103 (P): CB 31.660 31.660 31.066 0.594 RESID 104 (Q): N 117.110 117.110 116.528 0.582 RESID 104 (Q): HA 3.880 3.880 4.062 -0.182 RESID 104 (Q): C 177.700 177.700 177.331 0.369 RESID 104 (Q): CA 59.700 59.700 58.162 1.538 RESID 104 (Q): CB 29.400 29.400 28.290 1.110 RESID 104 (Q): H 7.290 7.290 8.020 -0.730 RESID 105 (K): N 115.380 115.380 114.042 1.338 RESID 105 (K): HA 4.320 4.320 4.512 -0.192 RESID 105 (K): C 174.880 174.880 175.799 -0.919 RESID 105 (K): CA 53.800 53.800 54.805 -1.005 RESID 105 (K): CB 31.700 31.700 33.454 -1.754 RESID 105 (K): H 7.650 7.650 7.966 -0.316 RESID 106 (N): N 116.100 116.100 117.647 -1.547 RESID 106 (N): HA 4.140 4.140 4.327 -0.187 RESID 106 (N): C 173.400 173.400 173.250 0.150 RESID 106 (N): CA 55.200 55.200 53.787 1.413 RESID 106 (N): CB 37.800 37.800 38.160 -0.360 RESID 106 (N): H 7.730 7.730 7.904 -0.174 RESID 107 (V): N 119.060 119.060 121.969 -2.909 RESID 107 (V): HA 3.730 3.730 4.479 -0.749 RESID 107 (V): C 175.280 175.280 175.312 -0.032 RESID 107 (V): CA 62.100 62.100 60.073 2.027 RESID 107 (V): CB 34.200 34.200 35.022 -0.822 RESID 107 (V): H 7.970 7.970 8.371 -0.401 RESID 108 (R): N 129.920 129.920 127.196 2.724 RESID 108 (R): HA 4.170 4.170 4.664 -0.494 RESID 108 (R): C 173.020 173.020 174.892 -1.872 RESID 108 (R): CA 56.690 56.690 54.439 2.251 RESID 108 (R): CB 31.100 31.100 30.520 0.580 RESID 108 (R): H 8.230 8.230 8.473 -0.243 RESID 109 (F): N 129.390 129.390 125.040 4.350 RESID 109 (F): HA 5.110 5.110 4.945 0.165 RESID 109 (F): CA 57.130 57.130 58.532 -1.403 RESID 109 (F): CB 42.890 42.890 41.115 1.775 RESID 109 (F): H 8.550 8.550 8.833 -0.283 RESID 110 (L): N 130.220 130.220 126.852 3.368 RESID 110 (L): HA 4.090 4.090 4.860 -0.770 RESID 110 (L): C 172.360 172.360 173.921 -1.561 RESID 110 (L): CA 54.610 54.610 53.896 0.714 RESID 110 (L): CB 46.700 46.700 45.703 0.997 RESID 110 (L): H 8.290 8.290 8.837 -0.547 RESID 111 (A): N 123.890 123.890 130.090 -6.200 RESID 111 (A): HA 4.580 4.580 4.980 -0.400 RESID 111 (A): C 177.470 177.470 177.681 -0.211 RESID 111 (A): CA 49.800 49.800 50.966 -1.166 RESID 111 (A): CB 20.000 20.000 19.879 0.121 RESID 111 (A): H 7.590 7.590 8.611 -1.021 RESID 112 (I): N 121.690 121.690 124.253 -2.563 RESID 112 (I): HA 3.140 3.140 3.673 -0.533 RESID 112 (I): C 177.350 177.350 177.091 0.259 RESID 112 (I): CA 66.300 66.300 64.396 1.904 RESID 112 (I): CB 39.040 39.040 38.428 0.612 RESID 112 (I): H 7.700 7.700 8.380 -0.680 RESID 113 (N): N 116.220 116.220 117.720 -1.500 RESID 113 (N): HA 4.740 4.740 4.851 -0.111 RESID 113 (N): C 175.110 175.110 174.110 1.000 RESID 113 (N): CA 53.610 53.610 53.141 0.469 RESID 113 (N): CB 39.660 39.660 38.975 0.685 RESID 113 (N): H 8.350 8.350 8.423 -0.073 RESID 114 (N): N 118.560 118.560 116.449 2.111 RESID 114 (N): HA 4.600 4.600 4.740 -0.140 RESID 114 (N): C 174.870 174.870 173.500 1.370 RESID 114 (N): CA 54.340 54.340 53.062 1.278 RESID 114 (N): CB 40.600 40.600 40.430 0.170 RESID 114 (N): H 8.110 8.110 7.561 0.549 RESID 115 (S): N 114.600 114.600 116.777 -2.177 RESID 115 (S): HA 4.320 4.320 4.500 -0.180 RESID 115 (S): C 174.120 174.120 174.715 -0.595 RESID 115 (S): CA 59.260 59.260 58.726 0.534 RESID 115 (S): CB 64.200 64.200 62.975 1.225 RESID 115 (S): H 8.010 8.010 8.662 -0.652 RESID 116 (I): N 121.020 121.020 126.433 -5.413 RESID 116 (I): HA 4.020 4.020 3.873 0.147 RESID 116 (I): C 175.590 175.590 176.250 -0.660 RESID 116 (I): CA 62.190 62.190 63.397 -1.206 RESID 116 (I): CB 39.900 39.900 37.938 1.962 RESID 116 (I): H 7.920 7.920 8.732 -0.812 RESID 117 (D): N 124.190 124.190 115.143 9.047 RESID 117 (D): HA 4.590 4.590 4.861 -0.271 RESID 117 (D): C 174.870 174.870 175.617 -0.747 RESID 117 (D): CA 54.780 54.780 54.334 0.446 RESID 117 (D): CB 42.490 42.490 42.003 0.487 RESID 117 (D): H 8.160 8.160 8.142 0.018 RESID 118 (S): N 116.920 116.920 113.429 3.491 RESID 118 (S): HA 4.250 4.250 4.682 -0.432 RESID 118 (S): C 174.260 174.260 172.904 1.356 RESID 118 (S): CA 59.770 59.770 58.420 1.350 RESID 118 (S): CB 64.500 64.500 65.418 -0.919 RESID 118 (S): H 8.220 8.220 8.192 0.028 RESID 119 (N): N 120.830 120.830 119.354 1.476 RESID 119 (N): HA 4.580 4.580 4.774 -0.194 RESID 119 (N): C 174.120 174.120 174.278 -0.158 RESID 119 (N): CA 54.200 54.200 53.327 0.873 RESID 119 (N): CB 39.700 39.700 39.047 0.653 RESID 119 (N): H 8.330 8.330 8.629 -0.299 N HA C CA CB H RESID 3 (R): 0.446 -0.075 0.272 -0.033 1.570 -0.023 RESID 4 (T): 0.806 -0.287 -0.197 0.250 0.966 0.304 RESID 5 (S): -0.741 0.010 -0.622 -0.021 1.710 -0.266 RESID 6 (R): -0.724 -0.176 0.516 1.637 2.653 -0.054 RESID 7 (I): 1.996 0.060 2.758 2.175 0.493 -0.127 RESID 8 (T): 2.520 -0.027 -0.895 1.192 -1.251 0.115 RESID 9 (A): 0.557 -0.269 -0.815 0.808 2.571 0.058 RESID 10 (L): -3.743 -0.435 -0.255 0.263 -2.622 -0.495 RESID 11 (Y): -6.364 0.164 0.674 1.588 -0.221 -0.747 RESID 12 (E): -4.568 -0.285 -1.081 0.708 -2.950 -0.623 RESID 13 (R): -3.123 0.415 0.605 0.543 3.658 -1.058 RESID 14 (L): 5.995 -0.332 -2.833 2.783 4.281 -0.402 RESID 15 (S): -0.363 -0.036 0.049 0.173 1.416 -0.194 RESID 16 (R): -3.499 -0.315 1.472 1.983 0.064 0.052 RESID 17 (D): -2.827 -0.168 0.221 -0.233 -0.023 0.204 RESID 18 (D): 0.345 -0.110 -0.017 1.319 2.195 -0.455 RESID 19 (D): 1.699 -0.294 -0.755 1.322 0.905 -0.747 RESID 20 (L): 6.901 -0.350 0.769 0.430 -0.433 0.424 RESID 21 (T): -1.395 0.071 0.638 -1.378 2.171 0.281 RESID 22 (G): -0.402 ----- 1.028 1.472 ----- 0.331 RESID 23 (E): 1.755 -0.074 1.257 0.304 0.872 -0.121 RESID 24 (S): 3.823 -0.283 0.094 2.907 0.698 0.059 RESID 25 (N): -1.823 -0.179 0.912 0.258 0.447 -0.194 RESID 26 (S): 0.341 -0.496 0.456 1.067 -1.028 -0.421 RESID 27 (I): -0.611 -0.262 -0.540 -1.510 -0.604 0.211 RESID 28 (T): 0.110 -0.430 -0.299 0.788 1.026 -0.330 RESID 29 (N): 2.095 -0.098 -2.715 0.540 0.283 -0.577 RESID 30 (Q): 3.331 -0.241 ----- 2.508 3.725 0.502 RESID 31 (K): -2.921 -0.306 -0.889 1.408 1.422 0.301 RESID 32 (K): -1.563 -0.231 -0.993 0.783 1.179 -0.310 RESID 33 (Y): -1.225 0.027 1.158 -0.150 1.894 0.401 RESID 34 (L): -0.457 -0.135 -0.801 1.270 2.612 0.072 RESID 35 (E): 0.262 -0.394 -0.519 1.232 1.015 0.433 RESID 36 (D): 0.387 -0.166 ----- 0.548 0.555 0.049 RESID 37 (Y): 0.142 -0.579 1.537 2.132 1.044 0.294 RESID 38 (A): 0.938 -0.244 -0.720 0.572 0.539 -0.363 RESID 39 (R): -0.106 -0.091 2.325 1.871 0.601 -0.120 RESID 40 (R): 0.269 -0.175 -0.878 1.387 1.192 0.341 RESID 41 (N): -1.862 -0.008 -1.710 0.738 1.254 -0.934 RESID 42 (G): -0.765 ----- 0.591 2.723 ----- -0.246 RESID 43 (F): -0.416 -0.370 -0.333 2.962 -0.420 -0.379 RESID 44 (E): -2.875 -0.093 -0.177 0.856 2.120 -0.080 RESID 45 (N): 3.335 -0.178 0.451 0.004 0.717 -0.021 RESID 46 (I): -1.325 0.609 1.792 -0.220 3.809 -0.324 RESID 47 (R): -1.365 -0.127 -0.917 1.812 3.142 0.365 RESID 48 (H): -0.983 0.204 0.535 2.192 2.226 -0.030 RESID 49 (F): -2.080 -0.398 -1.026 1.631 3.422 -0.308 RESID 50 (T): -0.440 0.268 -1.461 0.889 2.402 -0.029 RESID 51 (D): 1.826 0.733 -0.486 2.214 0.459 0.385 RESID 52 (D): 4.198 -0.020 -0.908 0.642 -0.107 1.682 RESID 53 (G): -0.226 ----- -0.064 0.886 ----- 0.078 RESID 54 (F): -3.740 -0.232 -2.038 2.457 3.622 -1.419 RESID 55 (S): 0.313 -0.308 0.355 0.238 -0.899 0.107 RESID 56 (G): 4.399 ----- ----- 0.669 ----- 0.291 RESID 57 (V): -0.700 -0.493 -1.035 2.413 -0.206 0.372 RESID 58 (N): -2.657 0.005 0.051 -0.426 3.349 -0.667 RESID 59 (F): -0.642 0.776 0.001 0.345 0.942 1.425 RESID 60 (N): 9.367 0.575 -0.220 -0.393 -0.660 0.923 RESID 61 (R): 0.316 -0.029 ----- -2.733 2.223 -0.257 RESID 62 (P): ----- -0.202 1.251 -0.010 0.784 ----- RESID 63 (G): 9.967 ----- 0.051 0.326 ----- 1.985 RESID 64 (F): 2.651 -0.423 -0.694 2.990 1.841 0.925 RESID 65 (Q): -2.830 -0.329 0.442 0.687 0.228 -0.507 RESID 66 (S): 0.456 -0.226 -0.355 0.798 0.692 0.298 RESID 67 (L): 1.379 0.441 -0.198 1.217 0.580 0.334 RESID 68 (I): -0.093 -0.283 -0.152 -1.551 -1.153 -0.095 RESID 69 (K): -0.194 -0.281 1.041 0.763 0.463 -0.780 RESID 70 (E): 0.947 -0.104 -0.135 0.524 0.142 -0.554 RESID 71 (V): 2.064 0.012 1.718 -0.113 0.930 0.919 RESID 72 (E): -0.508 -0.429 -1.080 1.808 1.531 0.433 RESID 73 (A): -2.934 -0.003 -0.779 0.443 0.784 -0.230 RESID 74 (G): -0.673 ----- 2.437 1.583 ----- 0.061 RESID 75 (N): -1.180 -0.122 -1.436 0.959 0.069 -0.959 RESID 76 (V): -3.339 -0.164 -2.107 0.127 3.520 0.978 RESID 77 (E): 1.676 -0.157 -0.047 1.901 1.779 -0.013 RESID 78 (T): 1.813 0.459 -1.491 0.050 0.334 -0.105 RESID 79 (L): 4.605 0.240 -1.408 1.005 1.922 0.353 RESID 80 (I): -2.172 0.710 0.293 0.262 1.314 -0.453 RESID 81 (V): -11.038 0.081 -0.950 -0.814 1.795 -0.811 RESID 82 (K): 0.934 -0.400 -0.821 3.052 1.484 0.482 RESID 83 (D): -3.414 -0.144 -1.383 0.411 1.874 -0.638 RESID 84 (M): 1.797 -0.257 0.527 1.817 0.825 0.502 RESID 85 (S): -2.000 0.052 0.663 0.323 0.882 0.468 RESID 86 (R): -0.930 -0.341 1.397 0.343 3.559 0.296 RESID 87 (L): 0.497 0.067 0.362 2.411 1.175 -0.956 RESID 88 (G): -1.454 ----- -3.640 1.795 ----- -0.065 RESID 89 (R): -3.107 -0.118 1.046 -0.152 2.267 -1.332 RESID 90 (N): -3.414 0.064 -0.134 -0.229 2.075 -0.584 RESID 91 (Y): 1.066 -0.215 0.704 0.539 -0.298 0.229 RESID 92 (L): 0.983 -0.049 0.948 -0.110 1.133 -0.297 RESID 93 (Q): -0.651 0.081 -0.228 0.452 2.204 -0.453 RESID 94 (V): -0.527 -0.485 -0.436 1.119 1.601 -0.295 RESID 95 (G): -1.266 ----- -0.653 0.203 ----- 0.033 RESID 96 (F): -2.513 -0.054 0.294 1.180 0.639 -1.009 RESID 97 (Y): 0.050 -0.925 -2.069 1.468 -0.080 -0.737 RESID 98 (T): -4.031 -0.267 0.745 0.870 0.101 0.074 RESID 99 (E): -3.203 -0.130 0.208 -0.497 -0.198 0.212 RESID 100 (V): -1.497 -0.159 -0.594 1.779 -0.142 -0.881 RESID 101 (L): -0.889 -0.339 -1.874 1.633 1.762 -0.685 RESID 102 (F): -3.070 -0.167 ----- -0.174 -1.565 -0.289 RESID 103 (P): ----- 0.104 2.013 0.772 0.594 ----- RESID 104 (Q): 0.582 -0.182 0.369 1.538 1.110 -0.730 RESID 105 (K): 1.338 -0.192 -0.919 -1.005 -1.754 -0.316 RESID 106 (N): -1.547 -0.187 0.150 1.413 -0.360 -0.174 RESID 107 (V): -2.909 -0.749 -0.032 2.027 -0.822 -0.401 RESID 108 (R): 2.724 -0.494 -1.872 2.251 0.580 -0.243 RESID 109 (F): 4.350 0.165 ----- -1.403 1.775 -0.283 RESID 110 (L): 3.368 -0.770 -1.561 0.714 0.997 -0.547 RESID 111 (A): -6.200 -0.400 -0.211 -1.166 0.121 -1.021 RESID 112 (I): -2.563 -0.533 0.259 1.904 0.612 -0.680 RESID 113 (N): -1.500 -0.111 1.000 0.469 0.685 -0.073 RESID 114 (N): 2.111 -0.140 1.370 1.278 0.170 0.549 RESID 115 (S): -2.177 -0.180 -0.595 0.534 1.225 -0.652 RESID 116 (I): -5.413 0.147 -0.660 -1.206 1.962 -0.812 RESID 117 (D): 9.047 -0.271 -0.747 0.446 0.487 0.018 RESID 118 (S): 3.491 -0.432 1.356 1.350 -0.919 0.028 RESID 119 (N): 1.476 -0.194 -0.158 0.873 0.653 -0.299 DATA CS_STAT_INFO N RMS: 3.043 ppm Count: 115 Average Difference: 0.156 +/- 3.052 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 126 Average Difference: 0.117 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 112 Average Difference: 0.125 +/- 1.115 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 118 Average Difference: -0.827 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.658 ppm Count: 110 Average Difference: -0.975 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 115 Average Difference: 0.105 +/- 0.566 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.320 4.320 4.904 -0.584 RESID 2 (S): C 174.400 174.400 174.266 0.134 RESID 2 (S): CA 59.200 59.200 57.669 1.531 RESID 2 (S): CB 64.800 64.800 65.406 -0.606 RESID 3 (R): N 123.220 123.220 120.560 2.660 RESID 3 (R): HA 4.230 4.230 4.757 -0.527 RESID 3 (R): C 176.320 176.320 175.699 0.621 RESID 3 (R): CA 57.300 57.300 56.654 0.646 RESID 3 (R): CB 31.600 31.600 31.185 0.415 RESID 3 (R): H 8.590 8.590 8.725 -0.135 RESID 4 (T): N 114.540 114.540 111.529 3.011 RESID 4 (T): HA 4.270 4.270 4.513 -0.243 RESID 4 (T): C 173.880 173.880 173.164 0.716 RESID 4 (T): CA 62.200 62.200 61.503 0.697 RESID 4 (T): CB 70.700 70.700 70.042 0.658 RESID 4 (T): H 8.090 8.090 7.733 0.357 RESID 5 (S): N 117.410 117.410 118.521 -1.111 RESID 5 (S): HA 4.320 4.320 4.366 -0.046 RESID 5 (S): C 174.020 174.020 174.604 -0.584 RESID 5 (S): CA 58.900 58.900 58.566 0.334 RESID 5 (S): CB 64.700 64.700 63.550 1.149 RESID 5 (S): H 8.100 8.100 8.608 -0.508 RESID 6 (R): N 122.330 122.330 122.210 0.120 RESID 6 (R): HA 4.290 4.290 4.294 -0.004 RESID 6 (R): C 176.850 176.850 175.241 1.609 RESID 6 (R): CA 57.400 57.400 55.822 1.578 RESID 6 (R): CB 33.400 33.400 31.272 2.128 RESID 6 (R): H 8.100 8.100 8.150 -0.050 RESID 7 (I): N 115.270 115.270 113.397 1.873 RESID 7 (I): HA 4.570 4.570 4.548 0.022 RESID 7 (I): C 177.060 177.060 173.951 3.109 RESID 7 (I): CA 62.230 62.230 60.255 1.975 RESID 7 (I): CB 42.180 42.180 41.747 0.433 RESID 7 (I): H 8.550 8.550 8.703 -0.153 RESID 8 (T): N 120.840 120.840 118.461 2.379 RESID 8 (T): HA 4.420 4.420 4.711 -0.291 RESID 8 (T): C 172.530 172.530 173.401 -0.871 RESID 8 (T): CA 63.100 63.100 61.290 1.810 RESID 8 (T): CB 69.000 69.000 70.445 -1.445 RESID 8 (T): H 8.030 8.030 7.902 0.128 RESID 9 (A): N 129.200 129.200 127.909 1.291 RESID 9 (A): HA 4.780 4.780 4.970 -0.190 RESID 9 (A): C 173.980 173.980 174.788 -0.808 RESID 9 (A): CA 51.300 51.300 50.454 0.846 RESID 9 (A): CB 23.400 23.400 21.338 2.062 RESID 9 (A): H 9.210 9.210 8.934 0.277 RESID 10 (L): N 124.830 124.830 127.642 -2.812 RESID 10 (L): HA 4.830 4.830 5.077 -0.247 RESID 10 (L): C 174.400 174.400 174.495 -0.095 RESID 10 (L): CA 53.800 53.800 53.989 -0.189 RESID 10 (L): CB 41.500 41.500 44.229 -2.729 RESID 10 (L): H 8.720 8.720 8.960 -0.240 RESID 11 (Y): N 122.470 122.470 127.830 -5.360 RESID 11 (Y): HA 5.830 5.830 5.598 0.232 RESID 11 (Y): C 174.120 174.120 173.278 0.842 RESID 11 (Y): CA 57.100 57.100 56.293 0.807 RESID 11 (Y): CB 41.500 41.500 41.831 -0.331 RESID 11 (Y): H 8.000 8.000 8.642 -0.642 RESID 12 (E): N 121.360 121.360 125.824 -4.464 RESID 12 (E): HA 4.200 4.200 4.827 -0.627 RESID 12 (E): C 172.720 172.720 173.760 -1.040 RESID 12 (E): CA 55.700 55.700 54.744 0.956 RESID 12 (E): CB 30.400 30.400 34.811 -4.411 RESID 12 (E): H 7.870 7.870 7.952 -0.082 RESID 13 (R): N 118.180 118.180 121.198 -3.018 RESID 13 (R): HA 4.870 4.870 4.462 0.408 RESID 13 (R): C 174.680 174.680 174.275 0.405 RESID 13 (R): CA 55.800 55.800 54.935 0.865 RESID 13 (R): CB 35.360 35.360 31.861 3.499 RESID 13 (R): H 7.290 7.290 8.501 -1.211 RESID 14 (L): N 131.070 131.070 123.274 7.796 RESID 14 (L): HA 4.390 4.390 4.705 -0.315 RESID 14 (L): C 172.930 172.930 175.551 -2.621 RESID 14 (L): CA 56.400 56.400 53.404 2.996 RESID 14 (L): CB 47.800 47.800 43.621 4.179 RESID 14 (L): H 8.010 8.010 8.429 -0.419 RESID 15 (S): N 118.940 118.940 117.909 1.031 RESID 15 (S): HA 4.520 4.520 4.462 0.058 RESID 15 (S): C 175.380 175.380 175.007 0.373 RESID 15 (S): CA 58.300 58.300 58.110 0.190 RESID 15 (S): CB 65.300 65.300 64.165 1.135 RESID 15 (S): H 8.580 8.580 8.228 0.352 RESID 16 (R): N 123.190 123.190 127.638 -4.448 RESID 16 (R): HA 3.960 3.960 4.254 -0.294 RESID 16 (R): C 177.410 177.410 176.678 0.732 RESID 16 (R): CA 59.500 59.500 57.191 2.309 RESID 16 (R): CB 30.400 30.400 30.263 0.137 RESID 16 (R): H 8.980 8.980 8.882 0.098 RESID 17 (D): N 115.110 115.110 118.400 -3.290 RESID 17 (D): HA 4.300 4.300 4.490 -0.190 RESID 17 (D): C 176.090 176.090 175.720 0.370 RESID 17 (D): CA 54.600 54.600 55.453 -0.853 RESID 17 (D): CB 40.100 40.100 40.690 -0.590 RESID 17 (D): H 8.160 8.160 7.957 0.203 RESID 18 (D): N 119.390 119.390 118.594 0.796 RESID 18 (D): HA 4.300 4.300 4.358 -0.058 RESID 18 (D): C 175.750 175.750 175.436 0.314 RESID 18 (D): CA 56.300 56.300 54.805 1.495 RESID 18 (D): CB 42.740 42.740 40.349 2.391 RESID 18 (D): H 7.240 7.240 7.745 -0.505 RESID 19 (D): N 117.850 117.850 116.043 1.807 RESID 19 (D): HA 4.230 4.230 4.551 -0.321 RESID 19 (D): C 175.300 175.300 175.797 -0.497 RESID 19 (D): CA 56.030 56.030 54.503 1.527 RESID 19 (D): CB 41.060 41.060 40.736 0.325 RESID 19 (D): H 8.000 8.000 8.573 -0.573 RESID 20 (L): N 120.230 120.230 117.793 2.437 RESID 20 (L): HA 4.380 4.380 4.675 -0.295 RESID 20 (L): C 176.830 176.830 177.050 -0.220 RESID 20 (L): CA 55.100 55.100 55.029 0.071 RESID 20 (L): CB 43.480 43.480 42.590 0.890 RESID 20 (L): H 7.960 7.960 7.506 0.454 RESID 21 (T): N 113.040 113.040 113.502 -0.462 RESID 21 (T): HA 4.290 4.290 4.042 0.248 RESID 21 (T): C 174.900 174.900 173.980 0.920 RESID 21 (T): CA 61.970 61.970 63.189 -1.219 RESID 21 (T): CB 71.200 71.200 67.206 3.994 RESID 21 (T): H 8.070 8.070 7.972 0.098 RESID 22 (G): N 110.100 110.100 113.576 -3.476 RESID 22 (G): C 175.110 175.110 173.398 1.712 RESID 22 (G): CA 45.970 45.970 45.171 0.799 RESID 22 (G): H 8.230 8.230 8.022 0.208 RESID 23 (E): N 121.940 121.940 121.484 0.456 RESID 23 (E): HA 4.000 4.000 4.492 -0.492 RESID 23 (E): C 178.200 178.200 178.607 -0.407 RESID 23 (E): CA 58.900 58.900 57.973 0.927 RESID 23 (E): CB 30.600 30.600 30.380 0.220 RESID 23 (E): H 8.550 8.550 8.440 0.110 RESID 24 (S): N 114.930 114.930 113.911 1.019 RESID 24 (S): HA 3.990 3.990 4.153 -0.163 RESID 24 (S): C 174.000 174.000 174.966 -0.966 RESID 24 (S): CA 61.610 61.610 61.339 0.271 RESID 24 (S): CB 63.600 63.600 63.024 0.576 RESID 24 (S): H 8.290 8.290 8.373 -0.083 RESID 25 (N): N 117.820 117.820 116.063 1.757 RESID 25 (N): HA 4.730 4.730 4.734 -0.004 RESID 25 (N): C 174.380 174.380 173.936 0.444 RESID 25 (N): CA 53.100 53.100 52.292 0.808 RESID 25 (N): CB 40.800 40.800 37.617 3.183 RESID 25 (N): H 7.620 7.620 8.345 -0.725 RESID 26 (S): N 115.050 115.050 114.100 0.950 RESID 26 (S): HA 4.140 4.140 4.570 -0.430 RESID 26 (S): C 174.660 174.660 174.179 0.481 RESID 26 (S): CA 58.500 58.500 57.576 0.924 RESID 26 (S): CB 65.000 65.000 65.198 -0.198 RESID 26 (S): H 7.510 7.510 7.704 -0.194 RESID 27 (I): N 124.200 124.200 125.115 -0.915 RESID 27 (I): HA 3.460 3.460 3.711 -0.251 RESID 27 (I): C 177.540 177.540 177.741 -0.201 RESID 27 (I): CA 63.440 63.440 64.981 -1.541 RESID 27 (I): CB 36.400 36.400 37.347 -0.947 RESID 27 (I): H 8.960 8.960 8.569 0.391 RESID 28 (T): N 114.810 114.810 113.672 1.138 RESID 28 (T): HA 3.510 3.510 3.963 -0.453 RESID 28 (T): C 176.210 176.210 176.881 -0.671 RESID 28 (T): CA 67.300 67.300 66.032 1.268 RESID 28 (T): CB 69.240 69.240 68.270 0.970 RESID 28 (T): H 8.030 8.030 8.087 -0.057 RESID 29 (N): N 120.670 120.670 119.225 1.445 RESID 29 (N): HA 4.400 4.400 4.465 -0.065 RESID 29 (N): C 175.110 175.110 177.632 -2.522 RESID 29 (N): CA 57.100 57.100 57.405 -0.305 RESID 29 (N): CB 38.700 38.700 38.060 0.639 RESID 29 (N): H 7.640 7.640 8.192 -0.552 RESID 30 (Q): N 122.180 122.180 119.522 2.658 RESID 30 (Q): HA 3.850 3.850 4.083 -0.233 RESID 30 (Q): CA 61.510 61.510 59.029 2.481 RESID 30 (Q): CB 32.060 32.060 28.305 3.755 RESID 30 (Q): H 8.620 8.620 8.043 0.577 RESID 31 (K): N 116.860 116.860 120.152 -3.292 RESID 31 (K): HA 3.830 3.830 4.162 -0.332 RESID 31 (K): C 178.370 178.370 179.496 -1.126 RESID 31 (K): CA 61.300 61.300 60.077 1.224 RESID 31 (K): CB 33.580 33.580 32.109 1.471 RESID 31 (K): H 8.230 8.230 7.831 0.399 RESID 32 (K): N 117.720 117.720 119.261 -1.541 RESID 32 (K): HA 3.850 3.850 4.070 -0.220 RESID 32 (K): C 177.840 177.840 178.919 -1.079 RESID 32 (K): CA 60.200 60.200 59.456 0.744 RESID 32 (K): CB 33.500 33.500 32.334 1.166 RESID 32 (K): H 7.470 7.470 7.838 -0.368 RESID 33 (Y): N 120.230 120.230 121.841 -1.611 RESID 33 (Y): HA 4.140 4.140 4.123 0.017 RESID 33 (Y): C 178.990 178.990 177.790 1.200 RESID 33 (Y): CA 61.900 61.900 62.050 -0.150 RESID 33 (Y): CB 40.250 40.250 38.397 1.853 RESID 33 (Y): H 8.210 8.210 7.793 0.417 RESID 34 (L): N 117.680 117.680 117.904 -0.224 RESID 34 (L): HA 3.780 3.780 3.871 -0.091 RESID 34 (L): C 178.370 178.370 179.294 -0.924 RESID 34 (L): CA 59.000 59.000 57.062 1.938 RESID 34 (L): CB 43.000 43.000 40.325 2.675 RESID 34 (L): H 8.270 8.270 8.062 0.208 RESID 35 (E): N 120.040 120.040 120.237 -0.197 RESID 35 (E): HA 3.600 3.600 3.952 -0.352 RESID 35 (E): C 178.480 178.480 178.949 -0.469 RESID 35 (E): CA 61.500 61.500 60.119 1.381 RESID 35 (E): CB 30.400 30.400 29.529 0.871 RESID 35 (E): H 8.490 8.490 8.192 0.298 RESID 36 (D): N 119.540 119.540 118.303 1.237 RESID 36 (D): HA 4.200 4.200 4.367 -0.167 RESID 36 (D): CA 58.400 58.400 57.422 0.978 RESID 36 (D): CB 41.400 41.400 41.003 0.397 RESID 36 (D): H 8.410 8.410 8.488 -0.078 RESID 37 (Y): N 120.120 120.120 121.083 -0.963 RESID 37 (Y): HA 3.580 3.580 4.123 -0.543 RESID 37 (Y): C 178.270 178.270 176.797 1.473 RESID 37 (Y): CA 63.000 63.000 61.151 1.849 RESID 37 (Y): CB 39.660 39.660 38.571 1.089 RESID 37 (Y): H 7.560 7.560 7.612 -0.052 RESID 38 (A): N 122.290 122.290 120.943 1.347 RESID 38 (A): HA 3.920 3.920 4.278 -0.358 RESID 38 (A): C 178.770 178.770 179.706 -0.936 RESID 38 (A): CA 56.100 56.100 55.482 0.618 RESID 38 (A): CB 18.900 18.900 18.391 0.509 RESID 38 (A): H 8.740 8.740 8.926 -0.186 RESID 39 (R): N 117.070 117.070 116.705 0.365 RESID 39 (R): HA 3.940 3.940 4.091 -0.151 RESID 39 (R): C 180.550 180.550 178.195 2.355 RESID 39 (R): CA 60.200 60.200 58.262 1.938 RESID 39 (R): CB 30.600 30.600 30.066 0.534 RESID 39 (R): H 8.390 8.390 8.206 0.184 RESID 40 (R): N 118.990 118.990 118.377 0.613 RESID 40 (R): HA 3.850 3.850 4.086 -0.236 RESID 40 (R): C 177.010 177.010 177.577 -0.567 RESID 40 (R): CA 59.500 59.500 58.080 1.420 RESID 40 (R): CB 30.700 30.700 29.597 1.103 RESID 40 (R): H 8.030 8.030 7.733 0.297 RESID 41 (N): N 113.570 113.570 115.778 -2.208 RESID 41 (N): HA 4.320 4.320 4.461 -0.141 RESID 41 (N): C 173.550 173.550 175.282 -1.732 RESID 41 (N): CA 54.400 54.400 53.845 0.555 RESID 41 (N): CB 40.700 40.700 40.175 0.525 RESID 41 (N): H 7.020 7.020 7.994 -0.974 RESID 42 (G): N 106.670 106.670 108.138 -1.468 RESID 42 (G): C 174.120 174.120 173.379 0.741 RESID 42 (G): CA 47.300 47.300 44.669 2.631 RESID 42 (G): H 7.230 7.230 7.911 -0.681 RESID 43 (F): N 119.360 119.360 119.653 -0.293 RESID 43 (F): HA 4.340 4.340 4.706 -0.366 RESID 43 (F): C 174.900 174.900 175.325 -0.425 RESID 43 (F): CA 59.000 59.000 56.876 2.124 RESID 43 (F): CB 39.500 39.500 40.770 -1.270 RESID 43 (F): H 7.870 7.870 8.263 -0.393 RESID 44 (E): N 119.760 119.760 121.929 -2.169 RESID 44 (E): HA 4.370 4.370 4.556 -0.186 RESID 44 (E): C 175.870 175.870 176.308 -0.438 RESID 44 (E): CA 55.510 55.510 54.372 1.138 RESID 44 (E): CB 33.700 33.700 31.619 2.081 RESID 44 (E): H 8.510 8.510 8.763 -0.253 RESID 45 (N): N 118.280 118.280 115.637 2.643 RESID 45 (N): HA 4.160 4.160 4.366 -0.206 RESID 45 (N): C 174.730 174.730 174.651 0.079 RESID 45 (N): CA 54.200 54.200 54.320 -0.120 RESID 45 (N): CB 37.700 37.700 36.896 0.804 RESID 45 (N): H 8.710 8.710 8.820 -0.110 RESID 46 (I): N 117.440 117.440 119.285 -1.845 RESID 46 (I): HA 4.380 4.380 3.818 0.562 RESID 46 (I): C 177.370 177.370 175.482 1.888 RESID 46 (I): CA 62.300 62.300 62.405 -0.105 RESID 46 (I): CB 39.900 39.900 36.279 3.621 RESID 46 (I): H 7.840 7.840 8.181 -0.342 RESID 47 (R): N 126.600 126.600 128.541 -1.941 RESID 47 (R): HA 4.250 4.250 4.374 -0.124 RESID 47 (R): C 173.900 173.900 174.776 -0.876 RESID 47 (R): CA 55.900 55.900 54.412 1.488 RESID 47 (R): CB 35.100 35.100 31.419 3.681 RESID 47 (R): H 8.440 8.440 7.971 0.469 RESID 48 (H): N 122.600 122.600 124.327 -1.727 RESID 48 (H): HA 5.180 5.180 4.756 0.424 RESID 48 (H): C 175.370 175.370 174.881 0.489 RESID 48 (H): CA 57.500 57.500 55.669 1.831 RESID 48 (H): CB 32.500 32.500 29.722 2.778 RESID 48 (H): H 8.530 8.530 8.746 -0.216 RESID 49 (F): N 124.090 124.090 127.243 -3.153 RESID 49 (F): HA 4.480 4.480 4.714 -0.234 RESID 49 (F): C 173.760 173.760 174.831 -1.071 RESID 49 (F): CA 58.400 58.400 56.437 1.963 RESID 49 (F): CB 42.500 42.500 38.866 3.634 RESID 49 (F): H 9.340 9.340 9.536 -0.196 RESID 50 (T): N 117.900 117.900 118.510 -0.610 RESID 50 (T): HA 4.720 4.720 4.299 0.421 RESID 50 (T): C 172.640 172.640 174.139 -1.499 RESID 50 (T): CA 63.200 63.200 62.231 0.969 RESID 50 (T): CB 72.300 72.300 70.319 1.981 RESID 50 (T): H 8.530 8.530 8.271 0.259 RESID 51 (D): N 127.240 127.240 125.789 1.451 RESID 51 (D): HA 5.270 5.270 4.546 0.724 RESID 51 (D): C 173.530 173.530 174.049 -0.519 RESID 51 (D): CA 55.000 55.000 53.455 1.545 RESID 51 (D): CB 44.300 44.300 44.027 0.273 RESID 51 (D): H 8.560 8.560 8.049 0.511 RESID 52 (D): N 125.700 125.700 122.537 3.163 RESID 52 (D): HA 4.510 4.510 4.442 0.068 RESID 52 (D): C 175.090 175.090 175.701 -0.611 RESID 52 (D): CA 54.850 54.850 53.934 0.916 RESID 52 (D): CB 42.100 42.100 42.532 -0.432 RESID 52 (D): H 9.210 9.210 6.858 2.352 RESID 53 (G): N 113.640 113.640 112.687 0.953 RESID 53 (G): C 173.950 173.950 173.748 0.202 RESID 53 (G): CA 46.600 46.600 45.719 0.881 RESID 53 (G): H 8.660 8.660 8.511 0.149 RESID 54 (F): N 116.490 116.490 119.167 -2.677 RESID 54 (F): HA 4.480 4.480 4.678 -0.198 RESID 54 (F): C 174.240 174.240 176.952 -2.712 RESID 54 (F): CA 58.200 58.200 55.701 2.499 RESID 54 (F): CB 42.900 42.900 38.712 4.188 RESID 54 (F): H 6.780 6.780 7.982 -1.202 RESID 55 (S): N 118.160 118.160 119.319 -1.159 RESID 55 (S): HA 4.190 4.190 4.511 -0.321 RESID 55 (S): C 175.490 175.490 175.254 0.236 RESID 55 (S): CA 59.000 59.000 58.643 0.357 RESID 55 (S): CB 63.600 63.600 64.183 -0.583 RESID 55 (S): H 8.620 8.620 8.787 -0.167 RESID 56 (G): N 113.640 113.640 109.717 3.923 RESID 56 (G): CA 45.800 45.800 45.086 0.714 RESID 56 (G): H 8.990 8.990 8.801 0.189 RESID 57 (V): N 118.020 118.020 115.694 2.326 RESID 57 (V): HA 3.620 3.620 4.072 -0.452 RESID 57 (V): C 173.800 173.800 175.743 -1.943 RESID 57 (V): CA 64.550 64.550 62.143 2.407 RESID 57 (V): CB 32.610 32.610 32.606 0.004 RESID 57 (V): H 8.250 8.250 7.813 0.437 RESID 58 (N): N 112.780 112.780 116.212 -3.432 RESID 58 (N): HA 4.480 4.480 4.367 0.113 RESID 58 (N): C 174.310 174.310 173.530 0.780 RESID 58 (N): CA 52.520 52.520 52.453 0.068 RESID 58 (N): CB 41.900 41.900 38.823 3.077 RESID 58 (N): H 6.830 6.830 8.022 -1.192 RESID 59 (F): N 118.570 118.570 119.859 -1.289 RESID 59 (F): HA 3.940 3.940 4.073 -0.133 RESID 59 (F): C 175.310 175.310 174.115 1.195 RESID 59 (F): CA 59.300 59.300 56.671 2.629 RESID 59 (F): CB 38.600 38.600 40.270 -1.670 RESID 59 (F): H 8.950 8.950 8.133 0.817 RESID 60 (N): N 124.690 124.690 117.339 7.351 RESID 60 (N): HA 4.730 4.730 4.270 0.460 RESID 60 (N): C 172.860 172.860 173.028 -0.168 RESID 60 (N): CA 53.000 53.000 53.215 -0.214 RESID 60 (N): CB 37.100 37.100 38.027 -0.927 RESID 60 (N): H 8.620 8.620 7.342 1.278 RESID 61 (R): N 119.260 119.260 119.256 0.004 RESID 61 (R): HA 4.400 4.400 4.611 -0.211 RESID 61 (R): CA 50.590 50.590 53.488 -2.898 RESID 61 (R): CB 32.060 32.060 30.174 1.886 RESID 61 (R): H 7.440 7.440 7.739 -0.299 RESID 62 (P): HA 4.150 4.150 4.538 -0.388 RESID 62 (P): C 179.790 179.790 178.849 0.941 RESID 62 (P): CA 66.200 66.200 65.766 0.434 RESID 62 (P): CB 32.900 32.900 32.138 0.762 RESID 63 (G): N 117.020 117.020 106.549 10.471 RESID 63 (G): C 176.580 176.580 176.635 -0.055 RESID 63 (G): CA 47.700 47.700 47.219 0.481 RESID 63 (G): H 10.740 10.740 9.185 1.555 RESID 64 (F): N 125.390 125.390 122.992 2.398 RESID 64 (F): HA 3.560 3.560 4.126 -0.566 RESID 64 (F): C 176.330 176.330 176.855 -0.525 RESID 64 (F): CA 63.300 63.300 60.251 3.049 RESID 64 (F): CB 40.600 40.600 38.736 1.864 RESID 64 (F): H 9.180 9.180 8.301 0.879 RESID 65 (Q): N 115.560 115.560 118.826 -3.266 RESID 65 (Q): HA 3.690 3.690 4.054 -0.364 RESID 65 (Q): C 179.240 179.240 178.945 0.295 RESID 65 (Q): CA 60.100 60.100 59.125 0.975 RESID 65 (Q): CB 28.400 28.400 28.287 0.113 RESID 65 (Q): H 8.480 8.480 9.050 -0.570 RESID 66 (S): N 116.700 116.700 115.769 0.931 RESID 66 (S): HA 4.080 4.080 4.276 -0.196 RESID 66 (S): C 175.920 175.920 176.246 -0.326 RESID 66 (S): CA 62.930 62.930 61.992 0.938 RESID 66 (S): CB 63.880 63.880 63.423 0.457 RESID 66 (S): H 8.010 8.010 7.731 0.279 RESID 67 (L): N 124.100 124.100 123.011 1.089 RESID 67 (L): HA 2.820 2.820 2.390 0.430 RESID 67 (L): C 177.790 177.790 178.040 -0.250 RESID 67 (L): CA 58.400 58.400 57.184 1.216 RESID 67 (L): CB 41.100 41.100 40.791 0.309 RESID 67 (L): H 7.830 7.830 7.386 0.444 RESID 68 (I): N 118.610 118.610 118.875 -0.265 RESID 68 (I): HA 3.240 3.240 3.569 -0.329 RESID 68 (I): C 177.730 177.730 177.366 0.364 RESID 68 (I): CA 62.100 62.100 63.691 -1.591 RESID 68 (I): CB 35.100 35.100 37.452 -2.352 RESID 68 (I): H 8.030 8.030 8.504 -0.474 RESID 69 (K): N 120.680 120.680 120.552 0.128 RESID 69 (K): HA 3.900 3.900 4.055 -0.155 RESID 69 (K): C 180.050 180.050 178.898 1.152 RESID 69 (K): CA 60.800 60.800 59.848 0.952 RESID 69 (K): CB 32.600 32.600 31.961 0.639 RESID 69 (K): H 7.500 7.500 7.977 -0.477 RESID 70 (E): N 118.700 118.700 118.121 0.579 RESID 70 (E): HA 4.060 4.060 4.180 -0.120 RESID 70 (E): C 178.860 178.860 178.961 -0.101 RESID 70 (E): CA 59.500 59.500 58.712 0.788 RESID 70 (E): CB 29.700 29.700 29.327 0.373 RESID 70 (E): H 7.300 7.300 7.670 -0.370 RESID 71 (V): N 121.570 121.570 119.830 1.740 RESID 71 (V): HA 3.480 3.480 3.458 0.022 RESID 71 (V): C 180.380 180.380 178.516 1.864 RESID 71 (V): CA 66.100 66.100 66.506 -0.406 RESID 71 (V): CB 32.200 32.200 31.392 0.808 RESID 71 (V): H 8.380 8.380 7.458 0.922 RESID 72 (E): N 120.090 120.090 120.743 -0.653 RESID 72 (E): HA 3.560 3.560 4.013 -0.453 RESID 72 (E): C 177.470 177.470 178.531 -1.061 RESID 72 (E): CA 60.800 60.800 59.016 1.784 RESID 72 (E): CB 30.440 30.440 28.980 1.460 RESID 72 (E): H 9.010 9.010 8.662 0.348 RESID 73 (A): N 118.560 118.560 120.341 -1.781 RESID 73 (A): HA 4.120 4.120 4.200 -0.080 RESID 73 (A): C 177.350 177.350 178.179 -0.829 RESID 73 (A): CA 53.400 53.400 52.684 0.716 RESID 73 (A): CB 20.000 20.000 19.107 0.893 RESID 73 (A): H 7.320 7.320 7.667 -0.347 RESID 74 (G): N 105.060 105.060 106.057 -0.997 RESID 74 (G): C 176.280 176.280 174.226 2.054 RESID 74 (G): CA 46.500 46.500 45.007 1.493 RESID 74 (G): H 7.690 7.690 7.635 0.055 RESID 75 (N): N 115.690 115.690 117.384 -1.694 RESID 75 (N): HA 4.700 4.700 4.782 -0.082 RESID 75 (N): C 174.100 174.100 175.722 -1.622 RESID 75 (N): CA 54.400 54.400 53.682 0.718 RESID 75 (N): CB 40.600 40.600 40.240 0.360 RESID 75 (N): H 7.710 7.710 8.653 -0.943 RESID 76 (V): N 120.710 120.710 123.221 -2.511 RESID 76 (V): HA 3.950 3.950 3.994 -0.044 RESID 76 (V): C 173.190 173.190 175.924 -2.734 RESID 76 (V): CA 62.700 62.700 63.401 -0.701 RESID 76 (V): CB 34.200 34.200 31.404 2.796 RESID 76 (V): H 8.150 8.150 7.215 0.935 RESID 77 (E): N 127.930 127.930 126.638 1.292 RESID 77 (E): HA 4.320 4.320 4.637 -0.317 RESID 77 (E): C 175.850 175.850 175.922 -0.072 RESID 77 (E): CA 58.600 58.600 56.504 2.096 RESID 77 (E): CB 32.100 32.100 30.521 1.579 RESID 77 (E): H 9.040 9.040 9.007 0.033 RESID 78 (T): N 115.080 115.080 112.012 3.068 RESID 78 (T): HA 5.010 5.010 4.798 0.212 RESID 78 (T): C 170.340 170.340 172.244 -1.904 RESID 78 (T): CA 61.500 61.500 60.925 0.575 RESID 78 (T): CB 72.100 72.100 71.692 0.408 RESID 78 (T): H 7.150 7.150 7.368 -0.218 RESID 79 (L): N 130.190 130.190 124.090 6.100 RESID 79 (L): HA 5.110 5.110 4.750 0.360 RESID 79 (L): C 172.640 172.640 174.001 -1.361 RESID 79 (L): CA 54.200 54.200 53.419 0.781 RESID 79 (L): CB 46.300 46.300 44.970 1.330 RESID 79 (L): H 8.810 8.810 8.651 0.159 RESID 80 (I): N 125.290 125.290 126.776 -1.486 RESID 80 (I): HA 4.890 4.890 4.064 0.826 RESID 80 (I): C 174.260 174.260 173.857 0.403 RESID 80 (I): CA 60.500 60.500 60.000 0.500 RESID 80 (I): CB 40.600 40.600 39.480 1.120 RESID 80 (I): H 8.760 8.760 9.128 -0.368 RESID 81 (V): N 114.530 114.530 126.505 -11.975 RESID 81 (V): HA 4.910 4.910 4.872 0.038 RESID 81 (V): C 175.310 175.310 176.517 -1.207 RESID 81 (V): CA 59.100 59.100 59.102 -0.002 RESID 81 (V): CB 37.600 37.600 34.769 2.831 RESID 81 (V): H 8.030 8.030 8.776 -0.746 RESID 82 (K): N 122.730 122.730 124.059 -1.329 RESID 82 (K): HA 3.650 3.650 4.033 -0.383 RESID 82 (K): C 174.470 174.470 175.020 -0.550 RESID 82 (K): CA 61.500 61.500 59.171 2.329 RESID 82 (K): CB 34.300 34.300 32.934 1.365 RESID 82 (K): H 9.540 9.540 9.118 0.422 RESID 83 (D): N 108.020 108.020 111.251 -3.231 RESID 83 (D): HA 4.560 4.560 4.728 -0.168 RESID 83 (D): C 175.310 175.310 176.730 -1.420 RESID 83 (D): CA 53.800 53.800 53.379 0.421 RESID 83 (D): CB 44.400 44.400 42.720 1.680 RESID 83 (D): H 7.080 7.080 7.754 -0.674 RESID 84 (M): N 120.990 120.990 119.060 1.930 RESID 84 (M): HA 4.190 4.190 4.409 -0.219 RESID 84 (M): C 177.910 177.910 177.194 0.716 RESID 84 (M): CA 59.000 59.000 57.087 1.913 RESID 84 (M): CB 32.460 32.460 31.499 0.961 RESID 84 (M): H 9.290 9.290 8.817 0.473 RESID 85 (S): N 113.930 113.930 116.282 -2.352 RESID 85 (S): HA 4.310 4.310 4.256 0.054 RESID 85 (S): C 177.010 177.010 175.971 1.039 RESID 85 (S): CA 61.700 61.700 61.175 0.525 RESID 85 (S): CB 63.900 63.900 62.855 1.045 RESID 85 (S): H 8.520 8.520 8.058 0.462 RESID 86 (R): N 120.920 120.920 121.430 -0.510 RESID 86 (R): HA 3.720 3.720 4.180 -0.460 RESID 86 (R): C 179.510 179.510 178.138 1.372 RESID 86 (R): CA 59.360 59.360 58.500 0.860 RESID 86 (R): CB 33.580 33.580 30.304 3.276 RESID 86 (R): H 7.990 7.990 7.723 0.267 RESID 87 (L): N 117.290 117.290 117.228 0.062 RESID 87 (L): HA 3.910 3.910 3.957 -0.047 RESID 87 (L): C 177.080 177.080 176.478 0.602 RESID 87 (L): CA 59.100 59.100 56.145 2.955 RESID 87 (L): CB 43.700 43.700 42.722 0.978 RESID 87 (L): H 7.400 7.400 8.237 -0.837 RESID 88 (G): N 102.420 102.420 104.251 -1.831 RESID 88 (G): C 169.840 169.840 173.741 -3.901 RESID 88 (G): CA 46.200 46.200 44.328 1.872 RESID 88 (G): H 7.430 7.430 7.441 -0.011 RESID 89 (R): N 115.910 115.910 119.167 -3.257 RESID 89 (R): HA 4.040 4.040 4.160 -0.120 RESID 89 (R): C 177.540 177.540 176.592 0.948 RESID 89 (R): CA 57.000 57.000 57.212 -0.212 RESID 89 (R): CB 32.610 32.610 30.314 2.296 RESID 89 (R): H 7.160 7.160 8.546 -1.386 RESID 90 (N): N 117.420 117.420 120.588 -3.168 RESID 90 (N): HA 4.620 4.620 4.684 -0.064 RESID 90 (N): C 175.420 175.420 175.359 0.061 RESID 90 (N): CA 53.350 53.350 52.896 0.454 RESID 90 (N): CB 39.460 39.460 36.744 2.716 RESID 90 (N): H 7.930 7.930 8.458 -0.528 RESID 91 (Y): N 126.420 126.420 124.472 1.948 RESID 91 (Y): HA 3.990 3.990 4.147 -0.157 RESID 91 (Y): C 177.470 177.470 176.718 0.752 RESID 91 (Y): CA 61.970 61.970 61.728 0.242 RESID 91 (Y): CB 38.290 38.290 38.564 -0.274 RESID 91 (Y): H 8.590 8.590 8.410 0.180 RESID 92 (L): N 121.090 121.090 120.638 0.452 RESID 92 (L): HA 3.840 3.840 4.055 -0.215 RESID 92 (L): C 179.580 179.580 179.074 0.506 RESID 92 (L): CA 58.500 58.500 58.314 0.186 RESID 92 (L): CB 42.200 42.200 41.129 1.071 RESID 92 (L): H 7.860 7.860 7.957 -0.097 RESID 93 (Q): N 117.490 117.490 118.539 -1.049 RESID 93 (Q): HA 3.940 3.940 3.963 -0.023 RESID 93 (Q): C 178.630 178.630 178.951 -0.321 RESID 93 (Q): CA 58.800 58.800 58.636 0.164 RESID 93 (Q): CB 30.100 30.100 28.000 2.100 RESID 93 (Q): H 7.350 7.350 7.840 -0.490 RESID 94 (V): N 118.580 118.580 118.669 -0.089 RESID 94 (V): HA 3.520 3.520 4.026 -0.506 RESID 94 (V): C 177.420 177.420 178.122 -0.702 RESID 94 (V): CA 67.500 67.500 66.289 1.211 RESID 94 (V): CB 32.800 32.800 30.584 2.216 RESID 94 (V): H 8.230 8.230 8.712 -0.482 RESID 95 (G): N 106.450 106.450 107.965 -1.515 RESID 95 (G): C 174.810 174.810 175.617 -0.807 RESID 95 (G): CA 46.800 46.800 46.742 0.058 RESID 95 (G): H 7.760 7.760 7.543 0.217 RESID 96 (F): N 120.590 120.590 123.876 -3.286 RESID 96 (F): HA 3.790 3.790 4.102 -0.312 RESID 96 (F): C 176.780 176.780 176.732 0.048 RESID 96 (F): CA 62.100 62.100 60.411 1.689 RESID 96 (F): CB 39.300 39.300 38.536 0.764 RESID 96 (F): H 7.000 7.000 8.146 -1.146 RESID 97 (Y): N 116.700 116.700 116.989 -0.289 RESID 97 (Y): HA 2.930 2.930 3.756 -0.826 RESID 97 (Y): C 175.500 175.500 177.464 -1.964 RESID 97 (Y): CA 62.700 62.700 62.665 0.035 RESID 97 (Y): CB 37.800 37.800 37.310 0.490 RESID 97 (Y): H 7.030 7.030 8.006 -0.976 RESID 98 (T): N 104.710 104.710 109.045 -4.335 RESID 98 (T): HA 3.390 3.390 3.489 -0.099 RESID 98 (T): C 176.830 176.830 175.800 1.030 RESID 98 (T): CA 65.200 65.200 64.481 0.718 RESID 98 (T): CB 68.800 68.800 68.453 0.348 RESID 98 (T): H 7.540 7.540 7.199 0.341 RESID 99 (E): N 116.670 116.670 119.340 -2.670 RESID 99 (E): HA 4.210 4.210 4.232 -0.022 RESID 99 (E): C 176.820 176.820 177.258 -0.438 RESID 99 (E): CA 57.200 57.200 57.863 -0.663 RESID 99 (E): CB 30.700 30.700 29.906 0.794 RESID 99 (E): H 8.390 8.390 8.212 0.178 RESID 100 (V): N 117.330 117.330 117.704 -0.374 RESID 100 (V): HA 3.820 3.820 3.946 -0.126 RESID 100 (V): C 176.200 176.200 176.520 -0.320 RESID 100 (V): CA 65.000 65.000 63.570 1.430 RESID 100 (V): CB 32.700 32.700 32.625 0.075 RESID 100 (V): H 6.590 6.590 7.437 -0.847 RESID 101 (L): N 120.390 120.390 121.047 -0.657 RESID 101 (L): HA 3.620 3.620 3.961 -0.341 RESID 101 (L): C 177.510 177.510 179.298 -1.788 RESID 101 (L): CA 59.700 59.700 57.816 1.884 RESID 101 (L): CB 43.110 43.110 41.660 1.450 RESID 101 (L): H 7.180 7.180 7.671 -0.491 RESID 102 (F): N 114.030 114.030 117.244 -3.214 RESID 102 (F): HA 4.350 4.350 4.459 -0.109 RESID 102 (F): CA 59.610 59.610 60.443 -0.833 RESID 102 (F): CB 33.770 33.770 35.339 -1.569 RESID 102 (F): H 8.660 8.660 9.231 -0.571 RESID 103 (P): HA 4.230 4.230 4.102 0.128 RESID 103 (P): C 180.710 180.710 178.960 1.750 RESID 103 (P): CA 66.800 66.800 66.225 0.575 RESID 103 (P): CB 31.660 31.660 31.105 0.555 RESID 104 (Q): N 117.110 117.110 116.292 0.818 RESID 104 (Q): HA 3.880 3.880 4.060 -0.180 RESID 104 (Q): C 177.700 177.700 177.293 0.407 RESID 104 (Q): CA 59.700 59.700 58.175 1.525 RESID 104 (Q): CB 29.400 29.400 28.352 1.048 RESID 104 (Q): H 7.290 7.290 7.947 -0.657 RESID 105 (K): N 115.380 115.380 114.274 1.106 RESID 105 (K): HA 4.320 4.320 4.539 -0.219 RESID 105 (K): C 174.880 174.880 175.474 -0.594 RESID 105 (K): CA 53.800 53.800 54.667 -0.867 RESID 105 (K): CB 31.700 31.700 32.934 -1.234 RESID 105 (K): H 7.650 7.650 8.045 -0.395 RESID 106 (N): N 116.100 116.100 117.944 -1.844 RESID 106 (N): HA 4.140 4.140 4.320 -0.180 RESID 106 (N): C 173.400 173.400 173.920 -0.520 RESID 106 (N): CA 55.200 55.200 53.984 1.216 RESID 106 (N): CB 37.800 37.800 38.024 -0.224 RESID 106 (N): H 7.730 7.730 8.062 -0.332 RESID 107 (V): N 119.060 119.060 119.827 -0.767 RESID 107 (V): HA 3.730 3.730 4.181 -0.451 RESID 107 (V): C 175.280 175.280 175.674 -0.394 RESID 107 (V): CA 62.100 62.100 61.820 0.280 RESID 107 (V): CB 34.200 34.200 33.064 1.136 RESID 107 (V): H 7.970 7.970 8.112 -0.142 RESID 108 (R): N 129.920 129.920 127.294 2.626 RESID 108 (R): HA 4.170 4.170 4.706 -0.536 RESID 108 (R): C 173.020 173.020 174.652 -1.632 RESID 108 (R): CA 56.690 56.690 54.592 2.098 RESID 108 (R): CB 31.100 31.100 30.965 0.136 RESID 108 (R): H 8.230 8.230 8.134 0.096 RESID 109 (F): N 129.390 129.390 124.841 4.549 RESID 109 (F): HA 5.110 5.110 4.917 0.193 RESID 109 (F): CA 57.130 57.130 58.461 -1.331 RESID 109 (F): CB 42.890 42.890 41.257 1.633 RESID 109 (F): H 8.550 8.550 8.808 -0.258 RESID 110 (L): N 130.220 130.220 125.823 4.397 RESID 110 (L): HA 4.090 4.090 4.828 -0.738 RESID 110 (L): C 172.360 172.360 173.881 -1.521 RESID 110 (L): CA 54.610 54.610 54.030 0.580 RESID 110 (L): CB 46.700 46.700 45.701 0.999 RESID 110 (L): H 8.290 8.290 8.363 -0.073 RESID 111 (A): N 123.890 123.890 130.017 -6.127 RESID 111 (A): HA 4.580 4.580 5.064 -0.484 RESID 111 (A): C 177.470 177.470 177.581 -0.111 RESID 111 (A): CA 49.800 49.800 50.954 -1.154 RESID 111 (A): CB 20.000 20.000 20.257 -0.257 RESID 111 (A): H 7.590 7.590 8.566 -0.976 RESID 112 (I): N 121.690 121.690 125.219 -3.529 RESID 112 (I): HA 3.140 3.140 3.803 -0.663 RESID 112 (I): C 177.350 177.350 177.279 0.071 RESID 112 (I): CA 66.300 66.300 64.670 1.630 RESID 112 (I): CB 39.040 39.040 38.659 0.381 RESID 112 (I): H 7.700 7.700 8.293 -0.593 RESID 113 (N): N 116.220 116.220 117.340 -1.120 RESID 113 (N): HA 4.740 4.740 4.721 0.019 RESID 113 (N): C 175.110 175.110 174.214 0.896 RESID 113 (N): CA 53.610 53.610 53.829 -0.219 RESID 113 (N): CB 39.660 39.660 38.952 0.708 RESID 113 (N): H 8.350 8.350 8.455 -0.105 RESID 114 (N): N 118.560 118.560 115.833 2.727 RESID 114 (N): HA 4.600 4.600 4.731 -0.131 RESID 114 (N): C 174.870 174.870 173.253 1.617 RESID 114 (N): CA 54.340 54.340 53.219 1.121 RESID 114 (N): CB 40.600 40.600 40.834 -0.234 RESID 114 (N): H 8.110 8.110 7.525 0.585 RESID 115 (S): N 114.600 114.600 115.673 -1.073 RESID 115 (S): HA 4.320 4.320 4.513 -0.193 RESID 115 (S): C 174.120 174.120 174.975 -0.855 RESID 115 (S): CA 59.260 59.260 58.529 0.731 RESID 115 (S): CB 64.200 64.200 63.076 1.124 RESID 115 (S): H 8.010 8.010 8.643 -0.633 RESID 116 (I): N 121.020 121.020 125.406 -4.386 RESID 116 (I): HA 4.020 4.020 3.847 0.173 RESID 116 (I): C 175.590 175.590 176.076 -0.486 RESID 116 (I): CA 62.190 62.190 63.778 -1.588 RESID 116 (I): CB 39.900 39.900 38.038 1.862 RESID 116 (I): H 7.920 7.920 8.746 -0.826 RESID 117 (D): N 124.190 124.190 115.622 8.568 RESID 117 (D): HA 4.590 4.590 4.661 -0.071 RESID 117 (D): C 174.870 174.870 175.680 -0.810 RESID 117 (D): CA 54.780 54.780 54.286 0.494 RESID 117 (D): CB 42.490 42.490 41.362 1.128 RESID 117 (D): H 8.160 8.160 8.221 -0.061 RESID 118 (S): N 116.920 116.920 114.833 2.087 RESID 118 (S): HA 4.250 4.250 4.280 -0.030 RESID 118 (S): C 174.260 174.260 173.579 0.681 RESID 118 (S): CA 59.770 59.770 58.746 1.024 RESID 118 (S): CB 64.500 64.500 63.488 1.012 RESID 118 (S): H 8.220 8.220 8.257 -0.037 RESID 119 (N): N 120.830 120.830 119.910 0.920 RESID 119 (N): HA 4.580 4.580 4.726 -0.146 RESID 119 (N): C 174.120 174.120 174.812 -0.692 RESID 119 (N): CA 54.200 54.200 53.921 0.279 RESID 119 (N): CB 39.700 39.700 38.600 1.100 RESID 119 (N): H 8.330 8.330 8.950 -0.620 N HA C CA CB H RESID 3 (R): 2.660 -0.527 0.621 0.646 0.415 -0.135 RESID 4 (T): 3.011 -0.243 0.716 0.697 0.658 0.357 RESID 5 (S): -1.111 -0.046 -0.584 0.334 1.149 -0.508 RESID 6 (R): 0.120 -0.004 1.609 1.578 2.128 -0.050 RESID 7 (I): 1.873 0.022 3.109 1.975 0.433 -0.153 RESID 8 (T): 2.379 -0.291 -0.871 1.810 -1.445 0.128 RESID 9 (A): 1.291 -0.190 -0.808 0.846 2.062 0.277 RESID 10 (L): -2.812 -0.247 -0.095 -0.189 -2.729 -0.240 RESID 11 (Y): -5.360 0.232 0.842 0.807 -0.331 -0.642 RESID 12 (E): -4.464 -0.627 -1.040 0.956 -4.411 -0.082 RESID 13 (R): -3.018 0.408 0.405 0.865 3.499 -1.211 RESID 14 (L): 7.796 -0.315 -2.621 2.996 4.179 -0.419 RESID 15 (S): 1.031 0.058 0.373 0.190 1.135 0.352 RESID 16 (R): -4.448 -0.294 0.732 2.309 0.137 0.098 RESID 17 (D): -3.290 -0.190 0.370 -0.853 -0.590 0.203 RESID 18 (D): 0.796 -0.058 0.314 1.495 2.391 -0.505 RESID 19 (D): 1.807 -0.321 -0.497 1.527 0.325 -0.573 RESID 20 (L): 2.437 -0.295 -0.220 0.071 0.890 0.454 RESID 21 (T): -0.462 0.248 0.920 -1.219 3.994 0.098 RESID 22 (G): -3.476 ----- 1.712 0.799 ----- 0.208 RESID 23 (E): 0.456 -0.492 -0.407 0.927 0.220 0.110 RESID 24 (S): 1.019 -0.163 -0.966 0.271 0.576 -0.083 RESID 25 (N): 1.757 -0.004 0.444 0.808 3.183 -0.725 RESID 26 (S): 0.950 -0.430 0.481 0.924 -0.198 -0.194 RESID 27 (I): -0.915 -0.251 -0.201 -1.541 -0.947 0.391 RESID 28 (T): 1.138 -0.453 -0.671 1.268 0.970 -0.057 RESID 29 (N): 1.445 -0.065 -2.522 -0.305 0.639 -0.552 RESID 30 (Q): 2.658 -0.233 ----- 2.481 3.755 0.577 RESID 31 (K): -3.292 -0.332 -1.126 1.224 1.471 0.399 RESID 32 (K): -1.541 -0.220 -1.079 0.744 1.166 -0.368 RESID 33 (Y): -1.611 0.017 1.200 -0.150 1.853 0.417 RESID 34 (L): -0.224 -0.091 -0.924 1.938 2.675 0.208 RESID 35 (E): -0.197 -0.352 -0.469 1.381 0.871 0.298 RESID 36 (D): 1.237 -0.167 ----- 0.978 0.397 -0.078 RESID 37 (Y): -0.963 -0.543 1.473 1.849 1.089 -0.052 RESID 38 (A): 1.347 -0.358 -0.936 0.618 0.509 -0.186 RESID 39 (R): 0.365 -0.151 2.355 1.938 0.534 0.184 RESID 40 (R): 0.613 -0.236 -0.567 1.420 1.103 0.297 RESID 41 (N): -2.208 -0.141 -1.732 0.555 0.525 -0.974 RESID 42 (G): -1.468 ----- 0.741 2.631 ----- -0.681 RESID 43 (F): -0.293 -0.366 -0.425 2.124 -1.270 -0.393 RESID 44 (E): -2.169 -0.186 -0.438 1.138 2.081 -0.253 RESID 45 (N): 2.643 -0.206 0.079 -0.120 0.804 -0.110 RESID 46 (I): -1.845 0.562 1.888 -0.105 3.621 -0.342 RESID 47 (R): -1.941 -0.124 -0.876 1.488 3.681 0.469 RESID 48 (H): -1.727 0.424 0.489 1.831 2.778 -0.216 RESID 49 (F): -3.153 -0.234 -1.071 1.963 3.634 -0.196 RESID 50 (T): -0.610 0.421 -1.499 0.969 1.981 0.259 RESID 51 (D): 1.451 0.724 -0.519 1.545 0.273 0.511 RESID 52 (D): 3.163 0.068 -0.611 0.916 -0.432 2.352 RESID 53 (G): 0.953 ----- 0.202 0.881 ----- 0.149 RESID 54 (F): -2.677 -0.198 -2.712 2.499 4.188 -1.202 RESID 55 (S): -1.159 -0.321 0.236 0.357 -0.583 -0.167 RESID 56 (G): 3.923 ----- ----- 0.714 ----- 0.189 RESID 57 (V): 2.326 -0.452 -1.943 2.407 0.004 0.437 RESID 58 (N): -3.432 0.113 0.780 0.068 3.077 -1.192 RESID 59 (F): -1.289 -0.133 1.195 2.629 -1.670 0.817 RESID 60 (N): 7.351 0.460 -0.168 -0.214 -0.927 1.278 RESID 61 (R): 0.004 -0.211 ----- -2.898 1.886 -0.299 RESID 62 (P): ----- -0.388 0.941 0.434 0.762 ----- RESID 63 (G): 10.471 ----- -0.055 0.481 ----- 1.555 RESID 64 (F): 2.398 -0.566 -0.525 3.049 1.864 0.879 RESID 65 (Q): -3.266 -0.364 0.295 0.975 0.113 -0.570 RESID 66 (S): 0.931 -0.196 -0.326 0.938 0.457 0.279 RESID 67 (L): 1.089 0.430 -0.250 1.216 0.309 0.444 RESID 68 (I): -0.265 -0.329 0.364 -1.591 -2.352 -0.474 RESID 69 (K): 0.128 -0.155 1.152 0.952 0.639 -0.477 RESID 70 (E): 0.579 -0.120 -0.101 0.788 0.373 -0.370 RESID 71 (V): 1.740 0.022 1.864 -0.406 0.808 0.922 RESID 72 (E): -0.653 -0.453 -1.061 1.784 1.460 0.348 RESID 73 (A): -1.781 -0.080 -0.829 0.716 0.893 -0.347 RESID 74 (G): -0.997 ----- 2.054 1.493 ----- 0.055 RESID 75 (N): -1.694 -0.082 -1.622 0.718 0.360 -0.943 RESID 76 (V): -2.511 -0.044 -2.734 -0.701 2.796 0.935 RESID 77 (E): 1.292 -0.317 -0.072 2.096 1.579 0.033 RESID 78 (T): 3.068 0.212 -1.904 0.575 0.408 -0.218 RESID 79 (L): 6.100 0.360 -1.361 0.781 1.330 0.159 RESID 80 (I): -1.486 0.826 0.403 0.500 1.120 -0.368 RESID 81 (V): -11.975 0.038 -1.207 -0.002 2.831 -0.746 RESID 82 (K): -1.329 -0.383 -0.550 2.329 1.365 0.422 RESID 83 (D): -3.231 -0.168 -1.420 0.421 1.680 -0.674 RESID 84 (M): 1.930 -0.219 0.716 1.913 0.961 0.473 RESID 85 (S): -2.352 0.054 1.039 0.525 1.045 0.462 RESID 86 (R): -0.510 -0.460 1.372 0.860 3.276 0.267 RESID 87 (L): 0.062 -0.047 0.602 2.955 0.978 -0.837 RESID 88 (G): -1.831 ----- -3.901 1.872 ----- -0.011 RESID 89 (R): -3.257 -0.120 0.948 -0.212 2.296 -1.386 RESID 90 (N): -3.168 -0.064 0.061 0.454 2.716 -0.528 RESID 91 (Y): 1.948 -0.157 0.752 0.242 -0.274 0.180 RESID 92 (L): 0.452 -0.215 0.506 0.186 1.071 -0.097 RESID 93 (Q): -1.049 -0.023 -0.321 0.164 2.100 -0.490 RESID 94 (V): -0.089 -0.506 -0.702 1.211 2.216 -0.482 RESID 95 (G): -1.515 ----- -0.807 0.058 ----- 0.217 RESID 96 (F): -3.286 -0.312 0.048 1.689 0.764 -1.146 RESID 97 (Y): -0.289 -0.826 -1.964 0.035 0.490 -0.976 RESID 98 (T): -4.335 -0.099 1.030 0.718 0.348 0.341 RESID 99 (E): -2.670 -0.022 -0.438 -0.663 0.794 0.178 RESID 100 (V): -0.374 -0.126 -0.320 1.430 0.075 -0.847 RESID 101 (L): -0.657 -0.341 -1.788 1.884 1.450 -0.491 RESID 102 (F): -3.214 -0.109 ----- -0.833 -1.569 -0.571 RESID 103 (P): ----- 0.128 1.750 0.575 0.555 ----- RESID 104 (Q): 0.818 -0.180 0.407 1.525 1.048 -0.657 RESID 105 (K): 1.106 -0.219 -0.594 -0.867 -1.234 -0.395 RESID 106 (N): -1.844 -0.180 -0.520 1.216 -0.224 -0.332 RESID 107 (V): -0.767 -0.451 -0.394 0.280 1.136 -0.142 RESID 108 (R): 2.626 -0.536 -1.632 2.098 0.136 0.096 RESID 109 (F): 4.549 0.193 ----- -1.331 1.633 -0.258 RESID 110 (L): 4.397 -0.738 -1.521 0.580 0.999 -0.073 RESID 111 (A): -6.127 -0.484 -0.111 -1.154 -0.257 -0.976 RESID 112 (I): -3.529 -0.663 0.071 1.630 0.381 -0.593 RESID 113 (N): -1.120 0.019 0.896 -0.219 0.708 -0.105 RESID 114 (N): 2.727 -0.131 1.617 1.121 -0.234 0.585 RESID 115 (S): -1.073 -0.193 -0.855 0.731 1.124 -0.633 RESID 116 (I): -4.386 0.173 -0.486 -1.588 1.862 -0.826 RESID 117 (D): 8.568 -0.071 -0.810 0.494 1.128 -0.061 RESID 118 (S): 2.087 -0.030 0.681 1.024 1.012 -0.037 RESID 119 (N): 0.920 -0.146 -0.692 0.279 1.100 -0.620 DATA CS_STAT_INFO N RMS: 3.015 ppm Count: 115 Average Difference: 0.155 +/- 3.024 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 126 Average Difference: 0.136 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.173 ppm Count: 112 Average Difference: 0.156 +/- 1.168 ppm DATA CS_STAT_INFO CA RMS: 1.333 ppm Count: 118 Average Difference: -0.811 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.739 ppm Count: 110 Average Difference: -0.956 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 115 Average Difference: 0.098 +/- 0.580 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.320 4.320 4.632 -0.312 RESID 2 (S): C 174.400 174.400 172.488 1.912 RESID 2 (S): CA 59.200 59.200 57.661 1.539 RESID 2 (S): CB 64.800 64.800 64.765 0.035 RESID 3 (R): N 123.220 123.220 122.511 0.709 RESID 3 (R): HA 4.230 4.230 4.457 -0.227 RESID 3 (R): C 176.320 176.320 175.945 0.375 RESID 3 (R): CA 57.300 57.300 56.474 0.826 RESID 3 (R): CB 31.600 31.600 30.378 1.222 RESID 3 (R): H 8.590 8.590 8.369 0.221 RESID 4 (T): N 114.540 114.540 115.919 -1.379 RESID 4 (T): HA 4.270 4.270 4.628 -0.358 RESID 4 (T): C 173.880 173.880 173.862 0.018 RESID 4 (T): CA 62.200 62.200 60.638 1.562 RESID 4 (T): CB 70.700 70.700 70.783 -0.083 RESID 4 (T): H 8.090 8.090 8.184 -0.094 RESID 5 (S): N 117.410 117.410 117.565 -0.155 RESID 5 (S): HA 4.320 4.320 4.885 -0.565 RESID 5 (S): C 174.020 174.020 174.406 -0.386 RESID 5 (S): CA 58.900 58.900 57.489 1.411 RESID 5 (S): CB 64.700 64.700 64.089 0.611 RESID 5 (S): H 8.100 8.100 8.392 -0.292 RESID 6 (R): N 122.330 122.330 125.925 -3.595 RESID 6 (R): HA 4.290 4.290 4.266 0.024 RESID 6 (R): C 176.850 176.850 175.132 1.718 RESID 6 (R): CA 57.400 57.400 56.051 1.349 RESID 6 (R): CB 33.400 33.400 30.361 3.039 RESID 6 (R): H 8.100 8.100 8.555 -0.455 RESID 7 (I): N 115.270 115.270 114.362 0.908 RESID 7 (I): HA 4.570 4.570 4.531 0.039 RESID 7 (I): C 177.060 177.060 173.781 3.279 RESID 7 (I): CA 62.230 62.230 60.047 2.183 RESID 7 (I): CB 42.180 42.180 41.597 0.583 RESID 7 (I): H 8.550 8.550 8.694 -0.144 RESID 8 (T): N 120.840 120.840 116.942 3.898 RESID 8 (T): HA 4.420 4.420 4.458 -0.038 RESID 8 (T): C 172.530 172.530 173.094 -0.564 RESID 8 (T): CA 63.100 63.100 60.941 2.159 RESID 8 (T): CB 69.000 69.000 70.801 -1.801 RESID 8 (T): H 8.030 8.030 8.231 -0.201 RESID 9 (A): N 129.200 129.200 128.047 1.153 RESID 9 (A): HA 4.780 4.780 5.044 -0.264 RESID 9 (A): C 173.980 173.980 174.752 -0.772 RESID 9 (A): CA 51.300 51.300 50.430 0.870 RESID 9 (A): CB 23.400 23.400 21.194 2.206 RESID 9 (A): H 9.210 9.210 9.197 0.013 RESID 10 (L): N 124.830 124.830 127.613 -2.783 RESID 10 (L): HA 4.830 4.830 5.270 -0.440 RESID 10 (L): C 174.400 174.400 174.585 -0.185 RESID 10 (L): CA 53.800 53.800 53.956 -0.156 RESID 10 (L): CB 41.500 41.500 44.509 -3.009 RESID 10 (L): H 8.720 8.720 8.966 -0.246 RESID 11 (Y): N 122.470 122.470 127.842 -5.372 RESID 11 (Y): HA 5.830 5.830 5.651 0.179 RESID 11 (Y): C 174.120 174.120 173.248 0.872 RESID 11 (Y): CA 57.100 57.100 56.096 1.004 RESID 11 (Y): CB 41.500 41.500 41.631 -0.131 RESID 11 (Y): H 8.000 8.000 8.646 -0.646 RESID 12 (E): N 121.360 121.360 126.534 -5.174 RESID 12 (E): HA 4.200 4.200 4.754 -0.554 RESID 12 (E): C 172.720 172.720 173.657 -0.937 RESID 12 (E): CA 55.700 55.700 54.363 1.337 RESID 12 (E): CB 30.400 30.400 34.659 -4.259 RESID 12 (E): H 7.870 7.870 8.044 -0.174 RESID 13 (R): N 118.180 118.180 121.577 -3.397 RESID 13 (R): HA 4.870 4.870 4.425 0.445 RESID 13 (R): C 174.680 174.680 173.986 0.694 RESID 13 (R): CA 55.800 55.800 54.682 1.118 RESID 13 (R): CB 35.360 35.360 32.265 3.095 RESID 13 (R): H 7.290 7.290 8.447 -1.157 RESID 14 (L): N 131.070 131.070 125.551 5.519 RESID 14 (L): HA 4.390 4.390 4.728 -0.338 RESID 14 (L): C 172.930 172.930 175.393 -2.463 RESID 14 (L): CA 56.400 56.400 54.065 2.335 RESID 14 (L): CB 47.800 47.800 43.679 4.120 RESID 14 (L): H 8.010 8.010 8.557 -0.547 RESID 15 (S): N 118.940 118.940 118.923 0.017 RESID 15 (S): HA 4.520 4.520 4.398 0.122 RESID 15 (S): C 175.380 175.380 175.265 0.115 RESID 15 (S): CA 58.300 58.300 57.822 0.478 RESID 15 (S): CB 65.300 65.300 64.561 0.739 RESID 15 (S): H 8.580 8.580 8.754 -0.174 RESID 16 (R): N 123.190 123.190 124.118 -0.928 RESID 16 (R): HA 3.960 3.960 4.230 -0.270 RESID 16 (R): C 177.410 177.410 176.383 1.027 RESID 16 (R): CA 59.500 59.500 57.426 2.074 RESID 16 (R): CB 30.400 30.400 30.315 0.085 RESID 16 (R): H 8.980 8.980 8.712 0.268 RESID 17 (D): N 115.110 115.110 117.844 -2.734 RESID 17 (D): HA 4.300 4.300 4.649 -0.349 RESID 17 (D): C 176.090 176.090 175.614 0.476 RESID 17 (D): CA 54.600 54.600 54.436 0.164 RESID 17 (D): CB 40.100 40.100 40.713 -0.613 RESID 17 (D): H 8.160 8.160 7.655 0.505 RESID 18 (D): N 119.390 119.390 119.314 0.076 RESID 18 (D): HA 4.300 4.300 4.321 -0.021 RESID 18 (D): C 175.750 175.750 175.800 -0.050 RESID 18 (D): CA 56.300 56.300 55.352 0.948 RESID 18 (D): CB 42.740 42.740 39.621 3.119 RESID 18 (D): H 7.240 7.240 8.321 -1.081 RESID 19 (D): N 117.850 117.850 118.069 -0.219 RESID 19 (D): HA 4.230 4.230 4.579 -0.349 RESID 19 (D): C 175.300 175.300 176.783 -1.483 RESID 19 (D): CA 56.030 56.030 54.835 1.195 RESID 19 (D): CB 41.060 41.060 40.739 0.321 RESID 19 (D): H 8.000 8.000 8.575 -0.575 RESID 20 (L): N 120.230 120.230 116.265 3.965 RESID 20 (L): HA 4.380 4.380 4.584 -0.204 RESID 20 (L): C 176.830 176.830 176.709 0.121 RESID 20 (L): CA 55.100 55.100 55.239 -0.140 RESID 20 (L): CB 43.480 43.480 41.266 2.214 RESID 20 (L): H 7.960 7.960 7.574 0.386 RESID 21 (T): N 113.040 113.040 113.244 -0.204 RESID 21 (T): HA 4.290 4.290 4.079 0.211 RESID 21 (T): C 174.900 174.900 174.565 0.335 RESID 21 (T): CA 61.970 61.970 63.200 -1.230 RESID 21 (T): CB 71.200 71.200 68.713 2.487 RESID 21 (T): H 8.070 8.070 7.813 0.257 RESID 22 (G): N 110.100 110.100 114.741 -4.641 RESID 22 (G): C 175.110 175.110 174.107 1.003 RESID 22 (G): CA 45.970 45.970 45.216 0.754 RESID 22 (G): H 8.230 8.230 8.164 0.066 RESID 23 (E): N 121.940 121.940 120.927 1.013 RESID 23 (E): HA 4.000 4.000 4.403 -0.403 RESID 23 (E): C 178.200 178.200 175.776 2.424 RESID 23 (E): CA 58.900 58.900 57.362 1.538 RESID 23 (E): CB 30.600 30.600 29.884 0.716 RESID 23 (E): H 8.550 8.550 8.619 -0.069 RESID 24 (S): N 114.930 114.930 111.159 3.771 RESID 24 (S): HA 3.990 3.990 4.387 -0.397 RESID 24 (S): C 174.000 174.000 173.591 0.409 RESID 24 (S): CA 61.610 61.610 58.243 3.367 RESID 24 (S): CB 63.600 63.600 63.210 0.390 RESID 24 (S): H 8.290 8.290 8.080 0.210 RESID 25 (N): N 117.820 117.820 116.450 1.370 RESID 25 (N): HA 4.730 4.730 5.144 -0.414 RESID 25 (N): C 174.380 174.380 174.464 -0.084 RESID 25 (N): CA 53.100 53.100 52.388 0.712 RESID 25 (N): CB 40.800 40.800 38.954 1.846 RESID 25 (N): H 7.620 7.620 7.480 0.140 RESID 26 (S): N 115.050 115.050 117.743 -2.693 RESID 26 (S): HA 4.140 4.140 4.520 -0.380 RESID 26 (S): C 174.660 174.660 172.546 2.114 RESID 26 (S): CA 58.500 58.500 58.538 -0.038 RESID 26 (S): CB 65.000 65.000 64.304 0.696 RESID 26 (S): H 7.510 7.510 8.089 -0.579 RESID 27 (I): N 124.200 124.200 117.237 6.963 RESID 27 (I): HA 3.460 3.460 4.232 -0.772 RESID 27 (I): C 177.540 177.540 174.885 2.655 RESID 27 (I): CA 63.440 63.440 62.941 0.499 RESID 27 (I): CB 36.400 36.400 37.928 -1.528 RESID 27 (I): H 8.960 8.960 7.963 0.997 RESID 28 (T): N 114.810 114.810 117.205 -2.395 RESID 28 (T): HA 3.510 3.510 4.134 -0.624 RESID 28 (T): C 176.210 176.210 175.766 0.444 RESID 28 (T): CA 67.300 67.300 66.290 1.010 RESID 28 (T): CB 69.240 69.240 68.558 0.681 RESID 28 (T): H 8.030 8.030 8.396 -0.366 RESID 29 (N): N 120.670 120.670 118.685 1.985 RESID 29 (N): HA 4.400 4.400 4.444 -0.044 RESID 29 (N): C 175.110 175.110 177.383 -2.273 RESID 29 (N): CA 57.100 57.100 56.503 0.597 RESID 29 (N): CB 38.700 38.700 37.959 0.741 RESID 29 (N): H 7.640 7.640 8.272 -0.632 RESID 30 (Q): N 122.180 122.180 119.305 2.875 RESID 30 (Q): HA 3.850 3.850 4.103 -0.253 RESID 30 (Q): CA 61.510 61.510 59.041 2.469 RESID 30 (Q): CB 32.060 32.060 27.290 4.770 RESID 30 (Q): H 8.620 8.620 8.546 0.074 RESID 31 (K): N 116.860 116.860 119.554 -2.694 RESID 31 (K): HA 3.830 3.830 4.125 -0.295 RESID 31 (K): C 178.370 178.370 179.320 -0.950 RESID 31 (K): CA 61.300 61.300 59.725 1.575 RESID 31 (K): CB 33.580 33.580 32.108 1.472 RESID 31 (K): H 8.230 8.230 7.821 0.409 RESID 32 (K): N 117.720 117.720 119.798 -2.078 RESID 32 (K): HA 3.850 3.850 4.390 -0.540 RESID 32 (K): C 177.840 177.840 179.000 -1.160 RESID 32 (K): CA 60.200 60.200 59.413 0.786 RESID 32 (K): CB 33.500 33.500 32.288 1.212 RESID 32 (K): H 7.470 7.470 7.807 -0.337 RESID 33 (Y): N 120.230 120.230 121.832 -1.602 RESID 33 (Y): HA 4.140 4.140 4.124 0.016 RESID 33 (Y): C 178.990 178.990 177.716 1.274 RESID 33 (Y): CA 61.900 61.900 62.170 -0.270 RESID 33 (Y): CB 40.250 40.250 38.439 1.811 RESID 33 (Y): H 8.210 8.210 7.775 0.435 RESID 34 (L): N 117.680 117.680 117.892 -0.212 RESID 34 (L): HA 3.780 3.780 3.997 -0.217 RESID 34 (L): C 178.370 178.370 179.145 -0.775 RESID 34 (L): CA 59.000 59.000 57.512 1.488 RESID 34 (L): CB 43.000 43.000 40.331 2.669 RESID 34 (L): H 8.270 8.270 8.185 0.085 RESID 35 (E): N 120.040 120.040 120.454 -0.414 RESID 35 (E): HA 3.600 3.600 3.965 -0.365 RESID 35 (E): C 178.480 178.480 178.723 -0.243 RESID 35 (E): CA 61.500 61.500 60.217 1.283 RESID 35 (E): CB 30.400 30.400 29.581 0.819 RESID 35 (E): H 8.490 8.490 7.957 0.533 RESID 36 (D): N 119.540 119.540 119.351 0.189 RESID 36 (D): HA 4.200 4.200 4.328 -0.128 RESID 36 (D): CA 58.400 58.400 57.769 0.631 RESID 36 (D): CB 41.400 41.400 40.872 0.528 RESID 36 (D): H 8.410 8.410 8.576 -0.166 RESID 37 (Y): N 120.120 120.120 120.522 -0.402 RESID 37 (Y): HA 3.580 3.580 4.121 -0.541 RESID 37 (Y): C 178.270 178.270 176.805 1.465 RESID 37 (Y): CA 63.000 63.000 61.388 1.612 RESID 37 (Y): CB 39.660 39.660 38.691 0.969 RESID 37 (Y): H 7.560 7.560 7.609 -0.049 RESID 38 (A): N 122.290 122.290 121.259 1.031 RESID 38 (A): HA 3.920 3.920 4.167 -0.247 RESID 38 (A): C 178.770 178.770 179.599 -0.829 RESID 38 (A): CA 56.100 56.100 55.466 0.634 RESID 38 (A): CB 18.900 18.900 18.399 0.501 RESID 38 (A): H 8.740 8.740 9.038 -0.298 RESID 39 (R): N 117.070 117.070 116.765 0.305 RESID 39 (R): HA 3.940 3.940 4.033 -0.093 RESID 39 (R): C 180.550 180.550 178.294 2.256 RESID 39 (R): CA 60.200 60.200 58.205 1.995 RESID 39 (R): CB 30.600 30.600 29.966 0.634 RESID 39 (R): H 8.390 8.390 8.353 0.037 RESID 40 (R): N 118.990 118.990 118.847 0.143 RESID 40 (R): HA 3.850 3.850 4.028 -0.178 RESID 40 (R): C 177.010 177.010 177.522 -0.512 RESID 40 (R): CA 59.500 59.500 58.172 1.328 RESID 40 (R): CB 30.700 30.700 29.490 1.210 RESID 40 (R): H 8.030 8.030 7.663 0.367 RESID 41 (N): N 113.570 113.570 115.569 -1.999 RESID 41 (N): HA 4.320 4.320 4.370 -0.050 RESID 41 (N): C 173.550 173.550 175.033 -1.483 RESID 41 (N): CA 54.400 54.400 53.657 0.743 RESID 41 (N): CB 40.700 40.700 39.906 0.794 RESID 41 (N): H 7.020 7.020 7.795 -0.775 RESID 42 (G): N 106.670 106.670 107.690 -1.020 RESID 42 (G): C 174.120 174.120 173.443 0.677 RESID 42 (G): CA 47.300 47.300 44.582 2.718 RESID 42 (G): H 7.230 7.230 7.544 -0.314 RESID 43 (F): N 119.360 119.360 119.821 -0.461 RESID 43 (F): HA 4.340 4.340 4.720 -0.380 RESID 43 (F): C 174.900 174.900 174.978 -0.078 RESID 43 (F): CA 59.000 59.000 56.108 2.892 RESID 43 (F): CB 39.500 39.500 40.078 -0.578 RESID 43 (F): H 7.870 7.870 8.203 -0.333 RESID 44 (E): N 119.760 119.760 122.117 -2.357 RESID 44 (E): HA 4.370 4.370 4.462 -0.092 RESID 44 (E): C 175.870 175.870 176.984 -1.114 RESID 44 (E): CA 55.510 55.510 54.919 0.591 RESID 44 (E): CB 33.700 33.700 31.211 2.489 RESID 44 (E): H 8.510 8.510 8.702 -0.192 RESID 45 (N): N 118.280 118.280 114.988 3.292 RESID 45 (N): HA 4.160 4.160 4.281 -0.121 RESID 45 (N): C 174.730 174.730 174.890 -0.160 RESID 45 (N): CA 54.200 54.200 55.377 -1.177 RESID 45 (N): CB 37.700 37.700 37.835 -0.135 RESID 45 (N): H 8.710 8.710 8.789 -0.079 RESID 46 (I): N 117.440 117.440 120.040 -2.600 RESID 46 (I): HA 4.380 4.380 3.676 0.704 RESID 46 (I): C 177.370 177.370 174.910 2.460 RESID 46 (I): CA 62.300 62.300 62.225 0.075 RESID 46 (I): CB 39.900 39.900 35.909 3.991 RESID 46 (I): H 7.840 7.840 8.099 -0.259 RESID 47 (R): N 126.600 126.600 126.497 0.103 RESID 47 (R): HA 4.250 4.250 4.329 -0.079 RESID 47 (R): C 173.900 173.900 174.728 -0.828 RESID 47 (R): CA 55.900 55.900 54.583 1.317 RESID 47 (R): CB 35.100 35.100 32.034 3.066 RESID 47 (R): H 8.440 8.440 8.025 0.415 RESID 48 (H): N 122.600 122.600 123.104 -0.504 RESID 48 (H): HA 5.180 5.180 4.899 0.281 RESID 48 (H): C 175.370 175.370 174.873 0.497 RESID 48 (H): CA 57.500 57.500 55.299 2.201 RESID 48 (H): CB 32.500 32.500 30.133 2.367 RESID 48 (H): H 8.530 8.530 8.490 0.040 RESID 49 (F): N 124.090 124.090 126.346 -2.256 RESID 49 (F): HA 4.480 4.480 4.864 -0.384 RESID 49 (F): C 173.760 173.760 174.818 -1.058 RESID 49 (F): CA 58.400 58.400 56.732 1.668 RESID 49 (F): CB 42.500 42.500 38.916 3.584 RESID 49 (F): H 9.340 9.340 9.482 -0.142 RESID 50 (T): N 117.900 117.900 118.528 -0.628 RESID 50 (T): HA 4.720 4.720 4.345 0.375 RESID 50 (T): C 172.640 172.640 173.889 -1.249 RESID 50 (T): CA 63.200 63.200 62.837 0.363 RESID 50 (T): CB 72.300 72.300 69.945 2.355 RESID 50 (T): H 8.530 8.530 8.416 0.114 RESID 51 (D): N 127.240 127.240 124.260 2.980 RESID 51 (D): HA 5.270 5.270 4.296 0.974 RESID 51 (D): C 173.530 173.530 173.519 0.011 RESID 51 (D): CA 55.000 55.000 53.374 1.626 RESID 51 (D): CB 44.300 44.300 44.063 0.237 RESID 51 (D): H 8.560 8.560 8.188 0.372 RESID 52 (D): N 125.700 125.700 122.390 3.310 RESID 52 (D): HA 4.510 4.510 4.473 0.037 RESID 52 (D): C 175.090 175.090 176.212 -1.122 RESID 52 (D): CA 54.850 54.850 53.361 1.490 RESID 52 (D): CB 42.100 42.100 42.307 -0.207 RESID 52 (D): H 9.210 9.210 7.182 2.028 RESID 53 (G): N 113.640 113.640 111.398 2.242 RESID 53 (G): C 173.950 173.950 174.637 -0.687 RESID 53 (G): CA 46.600 46.600 45.865 0.735 RESID 53 (G): H 8.660 8.660 8.431 0.229 RESID 54 (F): N 116.490 116.490 117.785 -1.295 RESID 54 (F): HA 4.480 4.480 4.601 -0.121 RESID 54 (F): C 174.240 174.240 176.595 -2.355 RESID 54 (F): CA 58.200 58.200 56.871 1.329 RESID 54 (F): CB 42.900 42.900 39.707 3.193 RESID 54 (F): H 6.780 6.780 7.844 -1.064 RESID 55 (S): N 118.160 118.160 116.532 1.628 RESID 55 (S): HA 4.190 4.190 4.609 -0.419 RESID 55 (S): C 175.490 175.490 174.442 1.048 RESID 55 (S): CA 59.000 59.000 58.553 0.447 RESID 55 (S): CB 63.600 63.600 64.732 -1.132 RESID 55 (S): H 8.620 8.620 8.589 0.031 RESID 56 (G): N 113.640 113.640 109.042 4.598 RESID 56 (G): CA 45.800 45.800 45.163 0.637 RESID 56 (G): H 8.990 8.990 8.572 0.418 RESID 57 (V): N 118.020 118.020 119.930 -1.910 RESID 57 (V): HA 3.620 3.620 4.148 -0.528 RESID 57 (V): C 173.800 173.800 175.577 -1.777 RESID 57 (V): CA 64.550 64.550 62.536 2.014 RESID 57 (V): CB 32.610 32.610 32.395 0.215 RESID 57 (V): H 8.250 8.250 8.096 0.154 RESID 58 (N): N 112.780 112.780 114.273 -1.493 RESID 58 (N): HA 4.480 4.480 4.374 0.106 RESID 58 (N): C 174.310 174.310 173.712 0.598 RESID 58 (N): CA 52.520 52.520 52.303 0.217 RESID 58 (N): CB 41.900 41.900 38.513 3.387 RESID 58 (N): H 6.830 6.830 7.716 -0.886 RESID 59 (F): N 118.570 118.570 119.785 -1.215 RESID 59 (F): HA 3.940 3.940 4.038 -0.098 RESID 59 (F): C 175.310 175.310 174.654 0.656 RESID 59 (F): CA 59.300 59.300 56.331 2.969 RESID 59 (F): CB 38.600 38.600 40.083 -1.483 RESID 59 (F): H 8.950 8.950 8.197 0.753 RESID 60 (N): N 124.690 124.690 116.951 7.739 RESID 60 (N): HA 4.730 4.730 4.297 0.433 RESID 60 (N): C 172.860 172.860 173.113 -0.253 RESID 60 (N): CA 53.000 53.000 53.176 -0.176 RESID 60 (N): CB 37.100 37.100 37.709 -0.609 RESID 60 (N): H 8.620 8.620 7.554 1.066 RESID 61 (R): N 119.260 119.260 118.335 0.925 RESID 61 (R): HA 4.400 4.400 4.613 -0.213 RESID 61 (R): CA 50.590 50.590 53.381 -2.791 RESID 61 (R): CB 32.060 32.060 30.206 1.854 RESID 61 (R): H 7.440 7.440 7.625 -0.185 RESID 62 (P): HA 4.150 4.150 4.463 -0.313 RESID 62 (P): C 179.790 179.790 178.842 0.948 RESID 62 (P): CA 66.200 66.200 65.919 0.281 RESID 62 (P): CB 32.900 32.900 32.093 0.808 RESID 63 (G): N 117.020 117.020 107.503 9.517 RESID 63 (G): C 176.580 176.580 176.691 -0.111 RESID 63 (G): CA 47.700 47.700 47.450 0.251 RESID 63 (G): H 10.740 10.740 9.066 1.674 RESID 64 (F): N 125.390 125.390 122.961 2.429 RESID 64 (F): HA 3.560 3.560 4.130 -0.570 RESID 64 (F): C 176.330 176.330 176.946 -0.616 RESID 64 (F): CA 63.300 63.300 59.991 3.309 RESID 64 (F): CB 40.600 40.600 38.725 1.875 RESID 64 (F): H 9.180 9.180 8.315 0.865 RESID 65 (Q): N 115.560 115.560 118.685 -3.125 RESID 65 (Q): HA 3.690 3.690 4.047 -0.357 RESID 65 (Q): C 179.240 179.240 178.715 0.525 RESID 65 (Q): CA 60.100 60.100 59.365 0.735 RESID 65 (Q): CB 28.400 28.400 28.265 0.135 RESID 65 (Q): H 8.480 8.480 9.058 -0.578 RESID 66 (S): N 116.700 116.700 115.980 0.720 RESID 66 (S): HA 4.080 4.080 4.332 -0.252 RESID 66 (S): C 175.920 175.920 176.342 -0.422 RESID 66 (S): CA 62.930 62.930 61.526 1.404 RESID 66 (S): CB 63.880 63.880 63.175 0.705 RESID 66 (S): H 8.010 8.010 7.734 0.276 RESID 67 (L): N 124.100 124.100 122.600 1.500 RESID 67 (L): HA 2.820 2.820 2.371 0.449 RESID 67 (L): C 177.790 177.790 178.177 -0.387 RESID 67 (L): CA 58.400 58.400 57.060 1.340 RESID 67 (L): CB 41.100 41.100 40.549 0.551 RESID 67 (L): H 7.830 7.830 7.264 0.566 RESID 68 (I): N 118.610 118.610 119.112 -0.502 RESID 68 (I): HA 3.240 3.240 3.505 -0.265 RESID 68 (I): C 177.730 177.730 177.472 0.258 RESID 68 (I): CA 62.100 62.100 63.800 -1.700 RESID 68 (I): CB 35.100 35.100 37.389 -2.289 RESID 68 (I): H 8.030 8.030 8.250 -0.220 RESID 69 (K): N 120.680 120.680 120.355 0.325 RESID 69 (K): HA 3.900 3.900 4.052 -0.152 RESID 69 (K): C 180.050 180.050 179.021 1.029 RESID 69 (K): CA 60.800 60.800 59.935 0.865 RESID 69 (K): CB 32.600 32.600 31.993 0.607 RESID 69 (K): H 7.500 7.500 8.230 -0.730 RESID 70 (E): N 118.700 118.700 118.109 0.591 RESID 70 (E): HA 4.060 4.060 4.132 -0.072 RESID 70 (E): C 178.860 178.860 178.882 -0.022 RESID 70 (E): CA 59.500 59.500 59.276 0.224 RESID 70 (E): CB 29.700 29.700 29.523 0.177 RESID 70 (E): H 7.300 7.300 7.684 -0.384 RESID 71 (V): N 121.570 121.570 119.431 2.139 RESID 71 (V): HA 3.480 3.480 3.460 0.020 RESID 71 (V): C 180.380 180.380 177.978 2.402 RESID 71 (V): CA 66.100 66.100 65.860 0.240 RESID 71 (V): CB 32.200 32.200 30.896 1.304 RESID 71 (V): H 8.380 8.380 7.435 0.945 RESID 72 (E): N 120.090 120.090 119.361 0.729 RESID 72 (E): HA 3.560 3.560 4.032 -0.471 RESID 72 (E): C 177.470 177.470 178.629 -1.159 RESID 72 (E): CA 60.800 60.800 58.566 2.234 RESID 72 (E): CB 30.440 30.440 29.183 1.257 RESID 72 (E): H 9.010 9.010 8.335 0.675 RESID 73 (A): N 118.560 118.560 120.191 -1.631 RESID 73 (A): HA 4.120 4.120 4.218 -0.098 RESID 73 (A): C 177.350 177.350 177.902 -0.552 RESID 73 (A): CA 53.400 53.400 52.295 1.105 RESID 73 (A): CB 20.000 20.000 18.950 1.050 RESID 73 (A): H 7.320 7.320 7.666 -0.346 RESID 74 (G): N 105.060 105.060 106.871 -1.811 RESID 74 (G): C 176.280 176.280 174.061 2.219 RESID 74 (G): CA 46.500 46.500 45.163 1.337 RESID 74 (G): H 7.690 7.690 7.584 0.106 RESID 75 (N): N 115.690 115.690 116.890 -1.200 RESID 75 (N): HA 4.700 4.700 4.812 -0.112 RESID 75 (N): C 174.100 174.100 175.031 -0.931 RESID 75 (N): CA 54.400 54.400 53.306 1.093 RESID 75 (N): CB 40.600 40.600 40.279 0.321 RESID 75 (N): H 7.710 7.710 8.573 -0.863 RESID 76 (V): N 120.710 120.710 124.700 -3.990 RESID 76 (V): HA 3.950 3.950 3.995 -0.045 RESID 76 (V): C 173.190 173.190 175.509 -2.319 RESID 76 (V): CA 62.700 62.700 61.961 0.739 RESID 76 (V): CB 34.200 34.200 30.489 3.711 RESID 76 (V): H 8.150 8.150 7.183 0.967 RESID 77 (E): N 127.930 127.930 126.393 1.537 RESID 77 (E): HA 4.320 4.320 4.443 -0.123 RESID 77 (E): C 175.850 175.850 176.120 -0.270 RESID 77 (E): CA 58.600 58.600 57.248 1.352 RESID 77 (E): CB 32.100 32.100 30.125 1.975 RESID 77 (E): H 9.040 9.040 9.049 -0.009 RESID 78 (T): N 115.080 115.080 113.103 1.977 RESID 78 (T): HA 5.010 5.010 4.612 0.398 RESID 78 (T): C 170.340 170.340 171.965 -1.625 RESID 78 (T): CA 61.500 61.500 61.279 0.221 RESID 78 (T): CB 72.100 72.100 71.933 0.167 RESID 78 (T): H 7.150 7.150 7.296 -0.146 RESID 79 (L): N 130.190 130.190 125.387 4.803 RESID 79 (L): HA 5.110 5.110 4.807 0.303 RESID 79 (L): C 172.640 172.640 174.142 -1.502 RESID 79 (L): CA 54.200 54.200 53.163 1.037 RESID 79 (L): CB 46.300 46.300 44.477 1.823 RESID 79 (L): H 8.810 8.810 8.580 0.230 RESID 80 (I): N 125.290 125.290 127.553 -2.263 RESID 80 (I): HA 4.890 4.890 4.142 0.748 RESID 80 (I): C 174.260 174.260 174.082 0.178 RESID 80 (I): CA 60.500 60.500 59.937 0.563 RESID 80 (I): CB 40.600 40.600 39.207 1.393 RESID 80 (I): H 8.760 8.760 9.258 -0.498 RESID 81 (V): N 114.530 114.530 126.584 -12.054 RESID 81 (V): HA 4.910 4.910 4.916 -0.006 RESID 81 (V): C 175.310 175.310 176.435 -1.125 RESID 81 (V): CA 59.100 59.100 60.121 -1.021 RESID 81 (V): CB 37.600 37.600 35.429 2.171 RESID 81 (V): H 8.030 8.030 8.796 -0.766 RESID 82 (K): N 122.730 122.730 121.940 0.790 RESID 82 (K): HA 3.650 3.650 4.048 -0.398 RESID 82 (K): C 174.470 174.470 175.581 -1.111 RESID 82 (K): CA 61.500 61.500 58.869 2.631 RESID 82 (K): CB 34.300 34.300 32.883 1.417 RESID 82 (K): H 9.540 9.540 8.792 0.748 RESID 83 (D): N 108.020 108.020 111.693 -3.673 RESID 83 (D): HA 4.560 4.560 4.746 -0.186 RESID 83 (D): C 175.310 175.310 176.852 -1.542 RESID 83 (D): CA 53.800 53.800 53.229 0.571 RESID 83 (D): CB 44.400 44.400 42.930 1.470 RESID 83 (D): H 7.080 7.080 7.778 -0.698 RESID 84 (M): N 120.990 120.990 119.752 1.238 RESID 84 (M): HA 4.190 4.190 4.412 -0.222 RESID 84 (M): C 177.910 177.910 177.607 0.303 RESID 84 (M): CA 59.000 59.000 57.543 1.457 RESID 84 (M): CB 32.460 32.460 31.959 0.500 RESID 84 (M): H 9.290 9.290 8.792 0.498 RESID 85 (S): N 113.930 113.930 115.795 -1.865 RESID 85 (S): HA 4.310 4.310 4.236 0.074 RESID 85 (S): C 177.010 177.010 176.610 0.400 RESID 85 (S): CA 61.700 61.700 61.031 0.669 RESID 85 (S): CB 63.900 63.900 63.018 0.882 RESID 85 (S): H 8.520 8.520 8.040 0.480 RESID 86 (R): N 120.920 120.920 122.621 -1.701 RESID 86 (R): HA 3.720 3.720 4.218 -0.498 RESID 86 (R): C 179.510 179.510 178.472 1.038 RESID 86 (R): CA 59.360 59.360 58.697 0.663 RESID 86 (R): CB 33.580 33.580 30.077 3.503 RESID 86 (R): H 7.990 7.990 7.705 0.285 RESID 87 (L): N 117.290 117.290 116.102 1.188 RESID 87 (L): HA 3.910 3.910 3.963 -0.053 RESID 87 (L): C 177.080 177.080 176.527 0.553 RESID 87 (L): CA 59.100 59.100 55.701 3.399 RESID 87 (L): CB 43.700 43.700 43.195 0.505 RESID 87 (L): H 7.400 7.400 7.768 -0.368 RESID 88 (G): N 102.420 102.420 104.291 -1.871 RESID 88 (G): C 169.840 169.840 173.516 -3.676 RESID 88 (G): CA 46.200 46.200 44.454 1.746 RESID 88 (G): H 7.430 7.430 7.521 -0.091 RESID 89 (R): N 115.910 115.910 120.190 -4.280 RESID 89 (R): HA 4.040 4.040 4.267 -0.227 RESID 89 (R): C 177.540 177.540 176.207 1.333 RESID 89 (R): CA 57.000 57.000 56.918 0.082 RESID 89 (R): CB 32.610 32.610 30.399 2.211 RESID 89 (R): H 7.160 7.160 8.509 -1.349 RESID 90 (N): N 117.420 117.420 119.474 -2.054 RESID 90 (N): HA 4.620 4.620 4.592 0.028 RESID 90 (N): C 175.420 175.420 175.775 -0.355 RESID 90 (N): CA 53.350 53.350 53.097 0.253 RESID 90 (N): CB 39.460 39.460 37.375 2.085 RESID 90 (N): H 7.930 7.930 7.918 0.012 RESID 91 (Y): N 126.420 126.420 125.477 0.943 RESID 91 (Y): HA 3.990 3.990 4.226 -0.236 RESID 91 (Y): C 177.470 177.470 176.786 0.684 RESID 91 (Y): CA 61.970 61.970 61.377 0.593 RESID 91 (Y): CB 38.290 38.290 38.598 -0.308 RESID 91 (Y): H 8.590 8.590 8.349 0.241 RESID 92 (L): N 121.090 121.090 120.670 0.420 RESID 92 (L): HA 3.840 3.840 4.082 -0.242 RESID 92 (L): C 179.580 179.580 179.135 0.445 RESID 92 (L): CA 58.500 58.500 58.407 0.093 RESID 92 (L): CB 42.200 42.200 41.151 1.049 RESID 92 (L): H 7.860 7.860 8.030 -0.170 RESID 93 (Q): N 117.490 117.490 118.196 -0.706 RESID 93 (Q): HA 3.940 3.940 3.977 -0.037 RESID 93 (Q): C 178.630 178.630 178.941 -0.311 RESID 93 (Q): CA 58.800 58.800 58.475 0.325 RESID 93 (Q): CB 30.100 30.100 28.212 1.888 RESID 93 (Q): H 7.350 7.350 7.769 -0.419 RESID 94 (V): N 118.580 118.580 119.461 -0.881 RESID 94 (V): HA 3.520 3.520 3.970 -0.450 RESID 94 (V): C 177.420 177.420 177.790 -0.370 RESID 94 (V): CA 67.500 67.500 66.888 0.612 RESID 94 (V): CB 32.800 32.800 31.328 1.472 RESID 94 (V): H 8.230 8.230 8.788 -0.558 RESID 95 (G): N 106.450 106.450 107.543 -1.093 RESID 95 (G): C 174.810 174.810 175.444 -0.634 RESID 95 (G): CA 46.800 46.800 46.651 0.149 RESID 95 (G): H 7.760 7.760 7.807 -0.047 RESID 96 (F): N 120.590 120.590 123.131 -2.541 RESID 96 (F): HA 3.790 3.790 3.853 -0.063 RESID 96 (F): C 176.780 176.780 176.440 0.340 RESID 96 (F): CA 62.100 62.100 60.883 1.218 RESID 96 (F): CB 39.300 39.300 38.659 0.641 RESID 96 (F): H 7.000 7.000 7.776 -0.776 RESID 97 (Y): N 116.700 116.700 117.101 -0.401 RESID 97 (Y): HA 2.930 2.930 3.768 -0.838 RESID 97 (Y): C 175.500 175.500 177.585 -2.085 RESID 97 (Y): CA 62.700 62.700 61.664 1.036 RESID 97 (Y): CB 37.800 37.800 37.891 -0.091 RESID 97 (Y): H 7.030 7.030 7.870 -0.840 RESID 98 (T): N 104.710 104.710 109.130 -4.420 RESID 98 (T): HA 3.390 3.390 3.580 -0.190 RESID 98 (T): C 176.830 176.830 176.162 0.668 RESID 98 (T): CA 65.200 65.200 64.718 0.482 RESID 98 (T): CB 68.800 68.800 68.699 0.101 RESID 98 (T): H 7.540 7.540 7.453 0.087 RESID 99 (E): N 116.670 116.670 119.618 -2.948 RESID 99 (E): HA 4.210 4.210 4.329 -0.119 RESID 99 (E): C 176.820 176.820 176.864 -0.044 RESID 99 (E): CA 57.200 57.200 57.596 -0.396 RESID 99 (E): CB 30.700 30.700 30.854 -0.154 RESID 99 (E): H 8.390 8.390 8.221 0.169 RESID 100 (V): N 117.330 117.330 119.066 -1.736 RESID 100 (V): HA 3.820 3.820 4.034 -0.214 RESID 100 (V): C 176.200 176.200 176.823 -0.623 RESID 100 (V): CA 65.000 65.000 62.906 2.094 RESID 100 (V): CB 32.700 32.700 32.860 -0.160 RESID 100 (V): H 6.590 6.590 7.473 -0.883 RESID 101 (L): N 120.390 120.390 121.194 -0.804 RESID 101 (L): HA 3.620 3.620 3.940 -0.320 RESID 101 (L): C 177.510 177.510 179.461 -1.951 RESID 101 (L): CA 59.700 59.700 57.857 1.843 RESID 101 (L): CB 43.110 43.110 41.298 1.812 RESID 101 (L): H 7.180 7.180 7.855 -0.675 RESID 102 (F): N 114.030 114.030 117.617 -3.587 RESID 102 (F): HA 4.350 4.350 4.452 -0.102 RESID 102 (F): CA 59.610 59.610 59.892 -0.282 RESID 102 (F): CB 33.770 33.770 35.191 -1.421 RESID 102 (F): H 8.660 8.660 9.113 -0.453 RESID 103 (P): HA 4.230 4.230 4.085 0.145 RESID 103 (P): C 180.710 180.710 179.064 1.646 RESID 103 (P): CA 66.800 66.800 66.125 0.675 RESID 103 (P): CB 31.660 31.660 31.115 0.545 RESID 104 (Q): N 117.110 117.110 117.139 -0.029 RESID 104 (Q): HA 3.880 3.880 4.023 -0.143 RESID 104 (Q): C 177.700 177.700 177.337 0.363 RESID 104 (Q): CA 59.700 59.700 58.365 1.335 RESID 104 (Q): CB 29.400 29.400 28.476 0.924 RESID 104 (Q): H 7.290 7.290 7.904 -0.615 RESID 105 (K): N 115.380 115.380 114.447 0.933 RESID 105 (K): HA 4.320 4.320 4.512 -0.192 RESID 105 (K): C 174.880 174.880 175.474 -0.594 RESID 105 (K): CA 53.800 53.800 54.712 -0.911 RESID 105 (K): CB 31.700 31.700 32.704 -1.004 RESID 105 (K): H 7.650 7.650 7.966 -0.316 RESID 106 (N): N 116.100 116.100 117.859 -1.759 RESID 106 (N): HA 4.140 4.140 4.306 -0.166 RESID 106 (N): C 173.400 173.400 173.617 -0.217 RESID 106 (N): CA 55.200 55.200 53.867 1.333 RESID 106 (N): CB 37.800 37.800 38.391 -0.591 RESID 106 (N): H 7.730 7.730 7.986 -0.256 RESID 107 (V): N 119.060 119.060 120.752 -1.692 RESID 107 (V): HA 3.730 3.730 4.264 -0.534 RESID 107 (V): C 175.280 175.280 175.663 -0.383 RESID 107 (V): CA 62.100 62.100 61.561 0.539 RESID 107 (V): CB 34.200 34.200 33.778 0.422 RESID 107 (V): H 7.970 7.970 8.118 -0.148 RESID 108 (R): N 129.920 129.920 127.992 1.928 RESID 108 (R): HA 4.170 4.170 4.686 -0.516 RESID 108 (R): C 173.020 173.020 174.843 -1.823 RESID 108 (R): CA 56.690 56.690 54.646 2.044 RESID 108 (R): CB 31.100 31.100 30.998 0.102 RESID 108 (R): H 8.230 8.230 8.290 -0.060 RESID 109 (F): N 129.390 129.390 125.023 4.367 RESID 109 (F): HA 5.110 5.110 4.906 0.204 RESID 109 (F): CA 57.130 57.130 58.529 -1.399 RESID 109 (F): CB 42.890 42.890 41.080 1.810 RESID 109 (F): H 8.550 8.550 8.794 -0.244 RESID 110 (L): N 130.220 130.220 126.667 3.553 RESID 110 (L): HA 4.090 4.090 4.827 -0.737 RESID 110 (L): C 172.360 172.360 173.891 -1.531 RESID 110 (L): CA 54.610 54.610 53.970 0.640 RESID 110 (L): CB 46.700 46.700 45.700 1.000 RESID 110 (L): H 8.290 8.290 8.496 -0.206 RESID 111 (A): N 123.890 123.890 130.065 -6.175 RESID 111 (A): HA 4.580 4.580 4.956 -0.376 RESID 111 (A): C 177.470 177.470 177.590 -0.120 RESID 111 (A): CA 49.800 49.800 50.969 -1.169 RESID 111 (A): CB 20.000 20.000 19.862 0.138 RESID 111 (A): H 7.590 7.590 8.590 -1.000 RESID 112 (I): N 121.690 121.690 124.483 -2.793 RESID 112 (I): HA 3.140 3.140 3.783 -0.643 RESID 112 (I): C 177.350 177.350 177.222 0.128 RESID 112 (I): CA 66.300 66.300 64.711 1.589 RESID 112 (I): CB 39.040 39.040 38.586 0.454 RESID 112 (I): H 7.700 7.700 8.167 -0.467 RESID 113 (N): N 116.220 116.220 117.853 -1.633 RESID 113 (N): HA 4.740 4.740 4.753 -0.013 RESID 113 (N): C 175.110 175.110 174.105 1.005 RESID 113 (N): CA 53.610 53.610 53.576 0.034 RESID 113 (N): CB 39.660 39.660 38.989 0.671 RESID 113 (N): H 8.350 8.350 8.181 0.169 RESID 114 (N): N 118.560 118.560 116.318 2.242 RESID 114 (N): HA 4.600 4.600 4.718 -0.118 RESID 114 (N): C 174.870 174.870 173.470 1.400 RESID 114 (N): CA 54.340 54.340 53.122 1.218 RESID 114 (N): CB 40.600 40.600 40.417 0.183 RESID 114 (N): H 8.110 8.110 7.544 0.566 RESID 115 (S): N 114.600 114.600 116.876 -2.276 RESID 115 (S): HA 4.320 4.320 4.666 -0.346 RESID 115 (S): C 174.120 174.120 174.695 -0.575 RESID 115 (S): CA 59.260 59.260 58.035 1.224 RESID 115 (S): CB 64.200 64.200 63.270 0.930 RESID 115 (S): H 8.010 8.010 8.661 -0.651 RESID 116 (I): N 121.020 121.020 125.018 -3.998 RESID 116 (I): HA 4.020 4.020 3.920 0.100 RESID 116 (I): C 175.590 175.590 175.698 -0.108 RESID 116 (I): CA 62.190 62.190 63.069 -0.880 RESID 116 (I): CB 39.900 39.900 38.142 1.758 RESID 116 (I): H 7.920 7.920 8.513 -0.593 RESID 117 (D): N 124.190 124.190 115.806 8.384 RESID 117 (D): HA 4.590 4.590 4.692 -0.102 RESID 117 (D): C 174.870 174.870 175.363 -0.493 RESID 117 (D): CA 54.780 54.780 53.809 0.971 RESID 117 (D): CB 42.490 42.490 41.221 1.268 RESID 117 (D): H 8.160 8.160 8.414 -0.254 RESID 118 (S): N 116.920 116.920 115.555 1.365 RESID 118 (S): HA 4.250 4.250 4.407 -0.157 RESID 118 (S): C 174.260 174.260 175.110 -0.850 RESID 118 (S): CA 59.770 59.770 59.225 0.545 RESID 118 (S): CB 64.500 64.500 63.982 0.518 RESID 118 (S): H 8.220 8.220 8.081 0.139 RESID 119 (N): N 120.830 120.830 122.201 -1.371 RESID 119 (N): HA 4.580 4.580 4.700 -0.120 RESID 119 (N): C 174.120 174.120 175.383 -1.263 RESID 119 (N): CA 54.200 54.200 53.666 0.534 RESID 119 (N): CB 39.700 39.700 38.789 0.911 RESID 119 (N): H 8.330 8.330 8.703 -0.373 N HA C CA CB H RESID 3 (R): 0.709 -0.227 0.375 0.826 1.222 0.221 RESID 4 (T): -1.379 -0.358 0.018 1.562 -0.083 -0.094 RESID 5 (S): -0.155 -0.565 -0.386 1.411 0.611 -0.292 RESID 6 (R): -3.595 0.024 1.718 1.349 3.039 -0.455 RESID 7 (I): 0.908 0.039 3.279 2.183 0.583 -0.144 RESID 8 (T): 3.898 -0.038 -0.564 2.159 -1.801 -0.201 RESID 9 (A): 1.153 -0.264 -0.772 0.870 2.206 0.013 RESID 10 (L): -2.783 -0.440 -0.185 -0.156 -3.009 -0.246 RESID 11 (Y): -5.372 0.179 0.872 1.004 -0.131 -0.646 RESID 12 (E): -5.174 -0.554 -0.937 1.337 -4.259 -0.174 RESID 13 (R): -3.397 0.445 0.694 1.118 3.095 -1.157 RESID 14 (L): 5.519 -0.338 -2.463 2.335 4.120 -0.547 RESID 15 (S): 0.017 0.122 0.115 0.478 0.739 -0.174 RESID 16 (R): -0.928 -0.270 1.027 2.074 0.085 0.268 RESID 17 (D): -2.734 -0.349 0.476 0.164 -0.613 0.505 RESID 18 (D): 0.076 -0.021 -0.050 0.948 3.119 -1.081 RESID 19 (D): -0.219 -0.349 -1.483 1.195 0.321 -0.575 RESID 20 (L): 3.965 -0.204 0.121 -0.140 2.214 0.386 RESID 21 (T): -0.204 0.211 0.335 -1.230 2.487 0.257 RESID 22 (G): -4.641 ----- 1.003 0.754 ----- 0.066 RESID 23 (E): 1.013 -0.403 2.424 1.538 0.716 -0.069 RESID 24 (S): 3.771 -0.397 0.409 3.367 0.390 0.210 RESID 25 (N): 1.370 -0.414 -0.084 0.712 1.846 0.140 RESID 26 (S): -2.693 -0.380 2.114 -0.038 0.696 -0.579 RESID 27 (I): 6.963 -0.772 2.655 0.499 -1.528 0.997 RESID 28 (T): -2.395 -0.624 0.444 1.010 0.681 -0.366 RESID 29 (N): 1.985 -0.044 -2.273 0.597 0.741 -0.632 RESID 30 (Q): 2.875 -0.253 ----- 2.469 4.770 0.074 RESID 31 (K): -2.694 -0.295 -0.950 1.575 1.472 0.409 RESID 32 (K): -2.078 -0.540 -1.160 0.786 1.212 -0.337 RESID 33 (Y): -1.602 0.016 1.274 -0.270 1.811 0.435 RESID 34 (L): -0.212 -0.217 -0.775 1.488 2.669 0.085 RESID 35 (E): -0.414 -0.365 -0.243 1.283 0.819 0.533 RESID 36 (D): 0.189 -0.128 ----- 0.631 0.528 -0.166 RESID 37 (Y): -0.402 -0.541 1.465 1.612 0.969 -0.049 RESID 38 (A): 1.031 -0.247 -0.829 0.634 0.501 -0.298 RESID 39 (R): 0.305 -0.093 2.256 1.995 0.634 0.037 RESID 40 (R): 0.143 -0.178 -0.512 1.328 1.210 0.367 RESID 41 (N): -1.999 -0.050 -1.483 0.743 0.794 -0.775 RESID 42 (G): -1.020 ----- 0.677 2.718 ----- -0.314 RESID 43 (F): -0.461 -0.380 -0.078 2.892 -0.578 -0.333 RESID 44 (E): -2.357 -0.092 -1.114 0.591 2.489 -0.192 RESID 45 (N): 3.292 -0.121 -0.160 -1.177 -0.135 -0.079 RESID 46 (I): -2.600 0.704 2.460 0.075 3.991 -0.259 RESID 47 (R): 0.103 -0.079 -0.828 1.317 3.066 0.415 RESID 48 (H): -0.504 0.281 0.497 2.201 2.367 0.040 RESID 49 (F): -2.256 -0.384 -1.058 1.668 3.584 -0.142 RESID 50 (T): -0.628 0.375 -1.249 0.363 2.355 0.114 RESID 51 (D): 2.980 0.974 0.011 1.626 0.237 0.372 RESID 52 (D): 3.310 0.037 -1.122 1.490 -0.207 2.028 RESID 53 (G): 2.242 ----- -0.687 0.735 ----- 0.229 RESID 54 (F): -1.295 -0.121 -2.355 1.329 3.193 -1.064 RESID 55 (S): 1.628 -0.419 1.048 0.447 -1.132 0.031 RESID 56 (G): 4.598 ----- ----- 0.637 ----- 0.418 RESID 57 (V): -1.910 -0.528 -1.777 2.014 0.215 0.154 RESID 58 (N): -1.493 0.106 0.598 0.217 3.387 -0.886 RESID 59 (F): -1.215 -0.098 0.656 2.969 -1.483 0.753 RESID 60 (N): 7.739 0.433 -0.253 -0.176 -0.609 1.066 RESID 61 (R): 0.925 -0.213 ----- -2.791 1.854 -0.185 RESID 62 (P): ----- -0.313 0.948 0.281 0.808 ----- RESID 63 (G): 9.517 ----- -0.111 0.251 ----- 1.674 RESID 64 (F): 2.429 -0.570 -0.616 3.309 1.875 0.865 RESID 65 (Q): -3.125 -0.357 0.525 0.735 0.135 -0.578 RESID 66 (S): 0.720 -0.252 -0.422 1.404 0.705 0.276 RESID 67 (L): 1.500 0.449 -0.387 1.340 0.551 0.566 RESID 68 (I): -0.502 -0.265 0.258 -1.700 -2.289 -0.220 RESID 69 (K): 0.325 -0.152 1.029 0.865 0.607 -0.730 RESID 70 (E): 0.591 -0.072 -0.022 0.224 0.177 -0.384 RESID 71 (V): 2.139 0.020 2.402 0.240 1.304 0.945 RESID 72 (E): 0.729 -0.471 -1.159 2.234 1.257 0.675 RESID 73 (A): -1.631 -0.098 -0.552 1.105 1.050 -0.346 RESID 74 (G): -1.811 ----- 2.219 1.337 ----- 0.106 RESID 75 (N): -1.200 -0.112 -0.931 1.093 0.321 -0.863 RESID 76 (V): -3.990 -0.045 -2.319 0.739 3.711 0.967 RESID 77 (E): 1.537 -0.123 -0.270 1.352 1.975 -0.009 RESID 78 (T): 1.977 0.398 -1.625 0.221 0.167 -0.146 RESID 79 (L): 4.803 0.303 -1.502 1.037 1.823 0.230 RESID 80 (I): -2.263 0.748 0.178 0.563 1.393 -0.498 RESID 81 (V): -12.054 -0.006 -1.125 -1.021 2.171 -0.766 RESID 82 (K): 0.790 -0.398 -1.111 2.631 1.417 0.748 RESID 83 (D): -3.673 -0.186 -1.542 0.571 1.470 -0.698 RESID 84 (M): 1.238 -0.222 0.303 1.457 0.500 0.498 RESID 85 (S): -1.865 0.074 0.400 0.669 0.882 0.480 RESID 86 (R): -1.701 -0.498 1.038 0.663 3.503 0.285 RESID 87 (L): 1.188 -0.053 0.553 3.399 0.505 -0.368 RESID 88 (G): -1.871 ----- -3.676 1.746 ----- -0.091 RESID 89 (R): -4.280 -0.227 1.333 0.082 2.211 -1.349 RESID 90 (N): -2.054 0.028 -0.355 0.253 2.085 0.012 RESID 91 (Y): 0.943 -0.236 0.684 0.593 -0.308 0.241 RESID 92 (L): 0.420 -0.242 0.445 0.093 1.049 -0.170 RESID 93 (Q): -0.706 -0.037 -0.311 0.325 1.888 -0.419 RESID 94 (V): -0.881 -0.450 -0.370 0.612 1.472 -0.558 RESID 95 (G): -1.093 ----- -0.634 0.149 ----- -0.047 RESID 96 (F): -2.541 -0.063 0.340 1.218 0.641 -0.776 RESID 97 (Y): -0.401 -0.838 -2.085 1.036 -0.091 -0.840 RESID 98 (T): -4.420 -0.190 0.668 0.482 0.101 0.087 RESID 99 (E): -2.948 -0.119 -0.044 -0.396 -0.154 0.169 RESID 100 (V): -1.736 -0.214 -0.623 2.094 -0.160 -0.883 RESID 101 (L): -0.804 -0.320 -1.951 1.843 1.812 -0.675 RESID 102 (F): -3.587 -0.102 ----- -0.282 -1.421 -0.453 RESID 103 (P): ----- 0.145 1.646 0.675 0.545 ----- RESID 104 (Q): -0.029 -0.143 0.363 1.335 0.924 -0.615 RESID 105 (K): 0.933 -0.192 -0.594 -0.911 -1.004 -0.316 RESID 106 (N): -1.759 -0.166 -0.217 1.333 -0.591 -0.256 RESID 107 (V): -1.692 -0.534 -0.383 0.539 0.422 -0.148 RESID 108 (R): 1.928 -0.516 -1.823 2.044 0.102 -0.060 RESID 109 (F): 4.367 0.204 ----- -1.399 1.810 -0.244 RESID 110 (L): 3.553 -0.737 -1.531 0.640 1.000 -0.206 RESID 111 (A): -6.175 -0.376 -0.120 -1.169 0.138 -1.000 RESID 112 (I): -2.793 -0.643 0.128 1.589 0.454 -0.467 RESID 113 (N): -1.633 -0.013 1.005 0.034 0.671 0.169 RESID 114 (N): 2.242 -0.118 1.400 1.218 0.183 0.566 RESID 115 (S): -2.276 -0.346 -0.575 1.224 0.930 -0.651 RESID 116 (I): -3.998 0.100 -0.108 -0.880 1.758 -0.593 RESID 117 (D): 8.384 -0.102 -0.493 0.971 1.268 -0.254 RESID 118 (S): 1.365 -0.157 -0.850 0.545 0.518 0.139 RESID 119 (N): -1.371 -0.120 -1.263 0.534 0.911 -0.373 DATA CS_STAT_INFO N RMS: 3.031 ppm Count: 115 Average Difference: 0.238 +/- 3.034 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 126 Average Difference: 0.141 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.221 ppm Count: 112 Average Difference: 0.078 +/- 1.224 ppm DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 118 Average Difference: -0.899 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.722 ppm Count: 110 Average Difference: -0.934 +/- 1.454 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 115 Average Difference: 0.080 +/- 0.557 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.320 4.320 4.748 -0.428 RESID 2 (S): C 174.400 174.400 175.057 -0.657 RESID 2 (S): CA 59.200 59.200 57.985 1.215 RESID 2 (S): CB 64.800 64.800 64.398 0.402 RESID 3 (R): N 123.220 123.220 119.870 3.350 RESID 3 (R): HA 4.230 4.230 4.530 -0.300 RESID 3 (R): C 176.320 176.320 175.042 1.278 RESID 3 (R): CA 57.300 57.300 56.355 0.945 RESID 3 (R): CB 31.600 31.600 31.375 0.225 RESID 3 (R): H 8.590 8.590 8.262 0.328 RESID 4 (T): N 114.540 114.540 115.709 -1.169 RESID 4 (T): HA 4.270 4.270 4.603 -0.333 RESID 4 (T): C 173.880 173.880 173.900 -0.020 RESID 4 (T): CA 62.200 62.200 61.949 0.251 RESID 4 (T): CB 70.700 70.700 69.718 0.982 RESID 4 (T): H 8.090 8.090 7.950 0.140 RESID 5 (S): N 117.410 117.410 119.785 -2.375 RESID 5 (S): HA 4.320 4.320 4.656 -0.336 RESID 5 (S): C 174.020 174.020 174.102 -0.082 RESID 5 (S): CA 58.900 58.900 58.695 0.205 RESID 5 (S): CB 64.700 64.700 64.164 0.536 RESID 5 (S): H 8.100 8.100 8.461 -0.361 RESID 6 (R): N 122.330 122.330 123.337 -1.007 RESID 6 (R): HA 4.290 4.290 4.754 -0.464 RESID 6 (R): C 176.850 176.850 176.171 0.679 RESID 6 (R): CA 57.400 57.400 55.370 2.030 RESID 6 (R): CB 33.400 33.400 31.090 2.310 RESID 6 (R): H 8.100 8.100 7.950 0.150 RESID 7 (I): N 115.270 115.270 114.064 1.206 RESID 7 (I): HA 4.570 4.570 4.525 0.045 RESID 7 (I): C 177.060 177.060 174.563 2.497 RESID 7 (I): CA 62.230 62.230 59.614 2.616 RESID 7 (I): CB 42.180 42.180 41.625 0.555 RESID 7 (I): H 8.550 8.550 8.040 0.510 RESID 8 (T): N 120.840 120.840 116.487 4.353 RESID 8 (T): HA 4.420 4.420 4.449 -0.029 RESID 8 (T): C 172.530 172.530 172.950 -0.420 RESID 8 (T): CA 63.100 63.100 61.457 1.643 RESID 8 (T): CB 69.000 69.000 70.667 -1.667 RESID 8 (T): H 8.030 8.030 7.900 0.130 RESID 9 (A): N 129.200 129.200 128.016 1.184 RESID 9 (A): HA 4.780 4.780 4.998 -0.218 RESID 9 (A): C 173.980 173.980 174.737 -0.757 RESID 9 (A): CA 51.300 51.300 50.521 0.779 RESID 9 (A): CB 23.400 23.400 21.027 2.373 RESID 9 (A): H 9.210 9.210 9.080 0.130 RESID 10 (L): N 124.830 124.830 128.222 -3.392 RESID 10 (L): HA 4.830 4.830 4.977 -0.147 RESID 10 (L): C 174.400 174.400 174.528 -0.128 RESID 10 (L): CA 53.800 53.800 53.792 0.008 RESID 10 (L): CB 41.500 41.500 44.058 -2.558 RESID 10 (L): H 8.720 8.720 8.917 -0.197 RESID 11 (Y): N 122.470 122.470 128.207 -5.737 RESID 11 (Y): HA 5.830 5.830 5.593 0.237 RESID 11 (Y): C 174.120 174.120 173.151 0.969 RESID 11 (Y): CA 57.100 57.100 55.538 1.562 RESID 11 (Y): CB 41.500 41.500 42.005 -0.505 RESID 11 (Y): H 8.000 8.000 8.664 -0.664 RESID 12 (E): N 121.360 121.360 125.613 -4.253 RESID 12 (E): HA 4.200 4.200 4.349 -0.149 RESID 12 (E): C 172.720 172.720 173.949 -1.229 RESID 12 (E): CA 55.700 55.700 54.181 1.520 RESID 12 (E): CB 30.400 30.400 34.430 -4.030 RESID 12 (E): H 7.870 7.870 8.282 -0.412 RESID 13 (R): N 118.180 118.180 123.153 -4.973 RESID 13 (R): HA 4.870 4.870 4.812 0.058 RESID 13 (R): C 174.680 174.680 174.453 0.227 RESID 13 (R): CA 55.800 55.800 54.812 0.988 RESID 13 (R): CB 35.360 35.360 32.437 2.923 RESID 13 (R): H 7.290 7.290 8.364 -1.074 RESID 14 (L): N 131.070 131.070 127.285 3.785 RESID 14 (L): HA 4.390 4.390 4.703 -0.313 RESID 14 (L): C 172.930 172.930 174.860 -1.930 RESID 14 (L): CA 56.400 56.400 53.885 2.515 RESID 14 (L): CB 47.800 47.800 43.936 3.864 RESID 14 (L): H 8.010 8.010 8.467 -0.457 RESID 15 (S): N 118.940 118.940 119.594 -0.654 RESID 15 (S): HA 4.520 4.520 4.652 -0.132 RESID 15 (S): C 175.380 175.380 175.174 0.206 RESID 15 (S): CA 58.300 58.300 57.034 1.266 RESID 15 (S): CB 65.300 65.300 64.520 0.780 RESID 15 (S): H 8.580 8.580 8.642 -0.062 RESID 16 (R): N 123.190 123.190 127.533 -4.343 RESID 16 (R): HA 3.960 3.960 4.322 -0.362 RESID 16 (R): C 177.410 177.410 176.591 0.819 RESID 16 (R): CA 59.500 59.500 57.517 1.983 RESID 16 (R): CB 30.400 30.400 30.222 0.178 RESID 16 (R): H 8.980 8.980 8.846 0.134 RESID 17 (D): N 115.110 115.110 117.642 -2.532 RESID 17 (D): HA 4.300 4.300 4.750 -0.450 RESID 17 (D): C 176.090 176.090 176.226 -0.136 RESID 17 (D): CA 54.600 54.600 54.204 0.396 RESID 17 (D): CB 40.100 40.100 40.958 -0.858 RESID 17 (D): H 8.160 8.160 7.683 0.477 RESID 18 (D): N 119.390 119.390 121.223 -1.833 RESID 18 (D): HA 4.300 4.300 4.630 -0.330 RESID 18 (D): C 175.750 175.750 176.904 -1.154 RESID 18 (D): CA 56.300 56.300 53.984 2.316 RESID 18 (D): CB 42.740 42.740 41.682 1.058 RESID 18 (D): H 7.240 7.240 7.526 -0.286 RESID 19 (D): N 117.850 117.850 117.908 -0.058 RESID 19 (D): HA 4.230 4.230 4.482 -0.252 RESID 19 (D): C 175.300 175.300 175.178 0.122 RESID 19 (D): CA 56.030 56.030 54.695 1.335 RESID 19 (D): CB 41.060 41.060 40.395 0.665 RESID 19 (D): H 8.000 8.000 8.549 -0.549 RESID 20 (L): N 120.230 120.230 117.385 2.845 RESID 20 (L): HA 4.380 4.380 4.682 -0.302 RESID 20 (L): C 176.830 176.830 175.876 0.954 RESID 20 (L): CA 55.100 55.100 54.257 0.843 RESID 20 (L): CB 43.480 43.480 42.983 0.497 RESID 20 (L): H 7.960 7.960 7.270 0.690 RESID 21 (T): N 113.040 113.040 111.744 1.296 RESID 21 (T): HA 4.290 4.290 4.816 -0.526 RESID 21 (T): C 174.900 174.900 174.079 0.821 RESID 21 (T): CA 61.970 61.970 61.448 0.522 RESID 21 (T): CB 71.200 71.200 69.433 1.767 RESID 21 (T): H 8.070 8.070 8.245 -0.175 RESID 22 (G): N 110.100 110.100 110.895 -0.795 RESID 22 (G): C 175.110 175.110 173.904 1.206 RESID 22 (G): CA 45.970 45.970 45.112 0.858 RESID 22 (G): H 8.230 8.230 8.126 0.104 RESID 23 (E): N 121.940 121.940 120.486 1.454 RESID 23 (E): HA 4.000 4.000 4.417 -0.417 RESID 23 (E): C 178.200 178.200 177.306 0.894 RESID 23 (E): CA 58.900 58.900 57.474 1.426 RESID 23 (E): CB 30.600 30.600 30.231 0.369 RESID 23 (E): H 8.550 8.550 8.443 0.107 RESID 24 (S): N 114.930 114.930 114.040 0.890 RESID 24 (S): HA 3.990 3.990 4.158 -0.168 RESID 24 (S): C 174.000 174.000 174.111 -0.111 RESID 24 (S): CA 61.610 61.610 60.341 1.269 RESID 24 (S): CB 63.600 63.600 63.048 0.552 RESID 24 (S): H 8.290 8.290 8.226 0.064 RESID 25 (N): N 117.820 117.820 115.887 1.933 RESID 25 (N): HA 4.730 4.730 4.785 -0.055 RESID 25 (N): C 174.380 174.380 174.544 -0.164 RESID 25 (N): CA 53.100 53.100 52.527 0.573 RESID 25 (N): CB 40.800 40.800 38.016 2.784 RESID 25 (N): H 7.620 7.620 8.001 -0.381 RESID 26 (S): N 115.050 115.050 116.430 -1.380 RESID 26 (S): HA 4.140 4.140 4.568 -0.428 RESID 26 (S): C 174.660 174.660 173.941 0.719 RESID 26 (S): CA 58.500 58.500 58.021 0.479 RESID 26 (S): CB 65.000 65.000 64.872 0.128 RESID 26 (S): H 7.510 7.510 7.958 -0.448 RESID 27 (I): N 124.200 124.200 120.543 3.657 RESID 27 (I): HA 3.460 3.460 3.556 -0.096 RESID 27 (I): C 177.540 177.540 176.835 0.705 RESID 27 (I): CA 63.440 63.440 64.833 -1.393 RESID 27 (I): CB 36.400 36.400 35.818 0.582 RESID 27 (I): H 8.960 8.960 8.502 0.458 RESID 28 (T): N 114.810 114.810 115.654 -0.844 RESID 28 (T): HA 3.510 3.510 3.958 -0.448 RESID 28 (T): C 176.210 176.210 176.139 0.071 RESID 28 (T): CA 67.300 67.300 66.649 0.651 RESID 28 (T): CB 69.240 69.240 68.637 0.603 RESID 28 (T): H 8.030 8.030 8.263 -0.233 RESID 29 (N): N 120.670 120.670 118.064 2.606 RESID 29 (N): HA 4.400 4.400 4.469 -0.069 RESID 29 (N): C 175.110 175.110 177.587 -2.477 RESID 29 (N): CA 57.100 57.100 56.622 0.478 RESID 29 (N): CB 38.700 38.700 37.935 0.765 RESID 29 (N): H 7.640 7.640 7.620 0.020 RESID 30 (Q): N 122.180 122.180 119.114 3.066 RESID 30 (Q): HA 3.850 3.850 4.048 -0.198 RESID 30 (Q): CA 61.510 61.510 59.005 2.505 RESID 30 (Q): CB 32.060 32.060 27.556 4.504 RESID 30 (Q): H 8.620 8.620 8.546 0.074 RESID 31 (K): N 116.860 116.860 120.022 -3.162 RESID 31 (K): HA 3.830 3.830 4.170 -0.340 RESID 31 (K): C 178.370 178.370 179.340 -0.970 RESID 31 (K): CA 61.300 61.300 59.791 1.509 RESID 31 (K): CB 33.580 33.580 32.279 1.301 RESID 31 (K): H 8.230 8.230 8.215 0.015 RESID 32 (K): N 117.720 117.720 119.415 -1.695 RESID 32 (K): HA 3.850 3.850 4.401 -0.551 RESID 32 (K): C 177.840 177.840 179.199 -1.359 RESID 32 (K): CA 60.200 60.200 59.378 0.822 RESID 32 (K): CB 33.500 33.500 32.192 1.308 RESID 32 (K): H 7.470 7.470 7.812 -0.342 RESID 33 (Y): N 120.230 120.230 121.960 -1.730 RESID 33 (Y): HA 4.140 4.140 4.178 -0.038 RESID 33 (Y): C 178.990 178.990 177.524 1.466 RESID 33 (Y): CA 61.900 61.900 62.062 -0.162 RESID 33 (Y): CB 40.250 40.250 38.450 1.800 RESID 33 (Y): H 8.210 8.210 7.842 0.368 RESID 34 (L): N 117.680 117.680 117.995 -0.315 RESID 34 (L): HA 3.780 3.780 3.908 -0.128 RESID 34 (L): C 178.370 178.370 179.257 -0.887 RESID 34 (L): CA 59.000 59.000 57.073 1.927 RESID 34 (L): CB 43.000 43.000 40.385 2.615 RESID 34 (L): H 8.270 8.270 8.147 0.123 RESID 35 (E): N 120.040 120.040 120.382 -0.342 RESID 35 (E): HA 3.600 3.600 3.948 -0.348 RESID 35 (E): C 178.480 178.480 178.778 -0.298 RESID 35 (E): CA 61.500 61.500 60.064 1.436 RESID 35 (E): CB 30.400 30.400 29.532 0.868 RESID 35 (E): H 8.490 8.490 8.114 0.376 RESID 36 (D): N 119.540 119.540 118.931 0.609 RESID 36 (D): HA 4.200 4.200 4.338 -0.138 RESID 36 (D): CA 58.400 58.400 57.510 0.890 RESID 36 (D): CB 41.400 41.400 40.703 0.697 RESID 36 (D): H 8.410 8.410 8.288 0.122 RESID 37 (Y): N 120.120 120.120 120.606 -0.486 RESID 37 (Y): HA 3.580 3.580 4.159 -0.579 RESID 37 (Y): C 178.270 178.270 176.789 1.481 RESID 37 (Y): CA 63.000 63.000 60.917 2.083 RESID 37 (Y): CB 39.660 39.660 38.547 1.113 RESID 37 (Y): H 7.560 7.560 7.265 0.295 RESID 38 (A): N 122.290 122.290 121.201 1.089 RESID 38 (A): HA 3.920 3.920 4.300 -0.380 RESID 38 (A): C 178.770 178.770 179.666 -0.896 RESID 38 (A): CA 56.100 56.100 55.508 0.592 RESID 38 (A): CB 18.900 18.900 18.376 0.524 RESID 38 (A): H 8.740 8.740 9.092 -0.352 RESID 39 (R): N 117.070 117.070 116.685 0.385 RESID 39 (R): HA 3.940 3.940 4.093 -0.153 RESID 39 (R): C 180.550 180.550 178.421 2.129 RESID 39 (R): CA 60.200 60.200 58.220 1.980 RESID 39 (R): CB 30.600 30.600 30.051 0.549 RESID 39 (R): H 8.390 8.390 8.341 0.049 RESID 40 (R): N 118.990 118.990 118.185 0.805 RESID 40 (R): HA 3.850 3.850 4.048 -0.198 RESID 40 (R): C 177.010 177.010 177.844 -0.834 RESID 40 (R): CA 59.500 59.500 58.152 1.348 RESID 40 (R): CB 30.700 30.700 29.488 1.212 RESID 40 (R): H 8.030 8.030 7.782 0.248 RESID 41 (N): N 113.570 113.570 116.107 -2.537 RESID 41 (N): HA 4.320 4.320 4.434 -0.114 RESID 41 (N): C 173.550 173.550 175.369 -1.819 RESID 41 (N): CA 54.400 54.400 53.868 0.532 RESID 41 (N): CB 40.700 40.700 39.898 0.802 RESID 41 (N): H 7.020 7.020 7.953 -0.933 RESID 42 (G): N 106.670 106.670 107.956 -1.286 RESID 42 (G): C 174.120 174.120 173.432 0.688 RESID 42 (G): CA 47.300 47.300 44.621 2.679 RESID 42 (G): H 7.230 7.230 7.738 -0.508 RESID 43 (F): N 119.360 119.360 119.660 -0.300 RESID 43 (F): HA 4.340 4.340 4.702 -0.362 RESID 43 (F): C 174.900 174.900 175.388 -0.488 RESID 43 (F): CA 59.000 59.000 56.907 2.093 RESID 43 (F): CB 39.500 39.500 40.461 -0.961 RESID 43 (F): H 7.870 7.870 8.281 -0.411 RESID 44 (E): N 119.760 119.760 121.877 -2.117 RESID 44 (E): HA 4.370 4.370 4.508 -0.138 RESID 44 (E): C 175.870 175.870 176.441 -0.571 RESID 44 (E): CA 55.510 55.510 54.294 1.216 RESID 44 (E): CB 33.700 33.700 31.457 2.243 RESID 44 (E): H 8.510 8.510 8.757 -0.247 RESID 45 (N): N 118.280 118.280 115.854 2.426 RESID 45 (N): HA 4.160 4.160 4.367 -0.207 RESID 45 (N): C 174.730 174.730 174.711 0.019 RESID 45 (N): CA 54.200 54.200 54.340 -0.140 RESID 45 (N): CB 37.700 37.700 36.871 0.829 RESID 45 (N): H 8.710 8.710 8.791 -0.081 RESID 46 (I): N 117.440 117.440 119.121 -1.681 RESID 46 (I): HA 4.380 4.380 3.821 0.559 RESID 46 (I): C 177.370 177.370 175.522 1.848 RESID 46 (I): CA 62.300 62.300 62.295 0.005 RESID 46 (I): CB 39.900 39.900 36.136 3.764 RESID 46 (I): H 7.840 7.840 8.196 -0.356 RESID 47 (R): N 126.600 126.600 128.200 -1.600 RESID 47 (R): HA 4.250 4.250 4.328 -0.078 RESID 47 (R): C 173.900 173.900 174.729 -0.829 RESID 47 (R): CA 55.900 55.900 54.499 1.401 RESID 47 (R): CB 35.100 35.100 31.467 3.633 RESID 47 (R): H 8.440 8.440 7.881 0.559 RESID 48 (H): N 122.600 122.600 123.772 -1.172 RESID 48 (H): HA 5.180 5.180 4.841 0.339 RESID 48 (H): C 175.370 175.370 174.934 0.436 RESID 48 (H): CA 57.500 57.500 55.358 2.142 RESID 48 (H): CB 32.500 32.500 30.011 2.489 RESID 48 (H): H 8.530 8.530 8.628 -0.098 RESID 49 (F): N 124.090 124.090 126.520 -2.430 RESID 49 (F): HA 4.480 4.480 4.816 -0.336 RESID 49 (F): C 173.760 173.760 175.091 -1.331 RESID 49 (F): CA 58.400 58.400 56.518 1.882 RESID 49 (F): CB 42.500 42.500 38.705 3.795 RESID 49 (F): H 9.340 9.340 9.478 -0.138 RESID 50 (T): N 117.900 117.900 118.032 -0.132 RESID 50 (T): HA 4.720 4.720 4.398 0.322 RESID 50 (T): C 172.640 172.640 173.786 -1.146 RESID 50 (T): CA 63.200 63.200 62.610 0.590 RESID 50 (T): CB 72.300 72.300 70.241 2.059 RESID 50 (T): H 8.530 8.530 8.333 0.197 RESID 51 (D): N 127.240 127.240 123.531 3.709 RESID 51 (D): HA 5.270 5.270 4.274 0.996 RESID 51 (D): C 173.530 173.530 173.863 -0.333 RESID 51 (D): CA 55.000 55.000 52.828 2.172 RESID 51 (D): CB 44.300 44.300 43.219 1.081 RESID 51 (D): H 8.560 8.560 8.366 0.194 RESID 52 (D): N 125.700 125.700 123.484 2.216 RESID 52 (D): HA 4.510 4.510 4.513 -0.003 RESID 52 (D): C 175.090 175.090 175.930 -0.840 RESID 52 (D): CA 54.850 54.850 54.128 0.722 RESID 52 (D): CB 42.100 42.100 42.088 0.012 RESID 52 (D): H 9.210 9.210 7.294 1.916 RESID 53 (G): N 113.640 113.640 113.444 0.196 RESID 53 (G): C 173.950 173.950 174.902 -0.952 RESID 53 (G): CA 46.600 46.600 45.769 0.831 RESID 53 (G): H 8.660 8.660 8.407 0.253 RESID 54 (F): N 116.490 116.490 118.799 -2.309 RESID 54 (F): HA 4.480 4.480 4.672 -0.192 RESID 54 (F): C 174.240 174.240 176.187 -1.947 RESID 54 (F): CA 58.200 58.200 56.869 1.331 RESID 54 (F): CB 42.900 42.900 39.564 3.336 RESID 54 (F): H 6.780 6.780 7.750 -0.970 RESID 55 (S): N 118.160 118.160 115.196 2.964 RESID 55 (S): HA 4.190 4.190 4.757 -0.567 RESID 55 (S): C 175.490 175.490 174.912 0.578 RESID 55 (S): CA 59.000 59.000 57.891 1.109 RESID 55 (S): CB 63.600 63.600 64.761 -1.161 RESID 55 (S): H 8.620 8.620 8.513 0.107 RESID 56 (G): N 113.640 113.640 109.466 4.174 RESID 56 (G): CA 45.800 45.800 45.545 0.255 RESID 56 (G): H 8.990 8.990 8.693 0.297 RESID 57 (V): N 118.020 118.020 118.403 -0.383 RESID 57 (V): HA 3.620 3.620 4.026 -0.406 RESID 57 (V): C 173.800 173.800 175.513 -1.713 RESID 57 (V): CA 64.550 64.550 62.401 2.149 RESID 57 (V): CB 32.610 32.610 32.711 -0.100 RESID 57 (V): H 8.250 8.250 7.824 0.426 RESID 58 (N): N 112.780 112.780 113.669 -0.889 RESID 58 (N): HA 4.480 4.480 4.350 0.130 RESID 58 (N): C 174.310 174.310 173.720 0.590 RESID 58 (N): CA 52.520 52.520 51.827 0.693 RESID 58 (N): CB 41.900 41.900 39.262 2.638 RESID 58 (N): H 6.830 6.830 7.627 -0.797 RESID 59 (F): N 118.570 118.570 119.336 -0.766 RESID 59 (F): HA 3.940 3.940 3.645 0.295 RESID 59 (F): C 175.310 175.310 174.622 0.688 RESID 59 (F): CA 59.300 59.300 57.421 1.879 RESID 59 (F): CB 38.600 38.600 39.337 -0.737 RESID 59 (F): H 8.950 8.950 8.181 0.769 RESID 60 (N): N 124.690 124.690 117.240 7.450 RESID 60 (N): HA 4.730 4.730 4.356 0.374 RESID 60 (N): C 172.860 172.860 173.171 -0.311 RESID 60 (N): CA 53.000 53.000 53.153 -0.153 RESID 60 (N): CB 37.100 37.100 38.132 -1.032 RESID 60 (N): H 8.620 8.620 7.547 1.073 RESID 61 (R): N 119.260 119.260 119.536 -0.276 RESID 61 (R): HA 4.400 4.400 4.712 -0.312 RESID 61 (R): CA 50.590 50.590 53.771 -3.181 RESID 61 (R): CB 32.060 32.060 30.104 1.956 RESID 61 (R): H 7.440 7.440 7.860 -0.420 RESID 62 (P): HA 4.150 4.150 4.406 -0.256 RESID 62 (P): C 179.790 179.790 178.637 1.153 RESID 62 (P): CA 66.200 66.200 66.073 0.127 RESID 62 (P): CB 32.900 32.900 32.070 0.830 RESID 63 (G): N 117.020 117.020 107.133 9.887 RESID 63 (G): C 176.580 176.580 176.507 0.073 RESID 63 (G): CA 47.700 47.700 47.371 0.329 RESID 63 (G): H 10.740 10.740 8.985 1.755 RESID 64 (F): N 125.390 125.390 122.584 2.806 RESID 64 (F): HA 3.560 3.560 4.033 -0.473 RESID 64 (F): C 176.330 176.330 176.717 -0.387 RESID 64 (F): CA 63.300 63.300 59.745 3.555 RESID 64 (F): CB 40.600 40.600 38.759 1.841 RESID 64 (F): H 9.180 9.180 8.142 1.038 RESID 65 (Q): N 115.560 115.560 118.588 -3.028 RESID 65 (Q): HA 3.690 3.690 4.045 -0.355 RESID 65 (Q): C 179.240 179.240 178.760 0.480 RESID 65 (Q): CA 60.100 60.100 59.157 0.943 RESID 65 (Q): CB 28.400 28.400 28.282 0.118 RESID 65 (Q): H 8.480 8.480 8.955 -0.475 RESID 66 (S): N 116.700 116.700 116.148 0.552 RESID 66 (S): HA 4.080 4.080 4.239 -0.159 RESID 66 (S): C 175.920 175.920 176.222 -0.302 RESID 66 (S): CA 62.930 62.930 61.864 1.065 RESID 66 (S): CB 63.880 63.880 63.354 0.526 RESID 66 (S): H 8.010 8.010 7.630 0.380 RESID 67 (L): N 124.100 124.100 122.262 1.838 RESID 67 (L): HA 2.820 2.820 2.505 0.315 RESID 67 (L): C 177.790 177.790 177.940 -0.150 RESID 67 (L): CA 58.400 58.400 57.229 1.171 RESID 67 (L): CB 41.100 41.100 40.616 0.484 RESID 67 (L): H 7.830 7.830 7.443 0.387 RESID 68 (I): N 118.610 118.610 118.463 0.147 RESID 68 (I): HA 3.240 3.240 3.540 -0.300 RESID 68 (I): C 177.730 177.730 177.813 -0.083 RESID 68 (I): CA 62.100 62.100 63.800 -1.700 RESID 68 (I): CB 35.100 35.100 36.677 -1.577 RESID 68 (I): H 8.030 8.030 8.354 -0.324 RESID 69 (K): N 120.680 120.680 120.985 -0.305 RESID 69 (K): HA 3.900 3.900 4.048 -0.148 RESID 69 (K): C 180.050 180.050 178.959 1.091 RESID 69 (K): CA 60.800 60.800 59.869 0.931 RESID 69 (K): CB 32.600 32.600 31.841 0.759 RESID 69 (K): H 7.500 7.500 8.397 -0.897 RESID 70 (E): N 118.700 118.700 118.845 -0.145 RESID 70 (E): HA 4.060 4.060 4.174 -0.114 RESID 70 (E): C 178.860 178.860 178.745 0.115 RESID 70 (E): CA 59.500 59.500 58.611 0.889 RESID 70 (E): CB 29.700 29.700 29.304 0.396 RESID 70 (E): H 7.300 7.300 7.697 -0.397 RESID 71 (V): N 121.570 121.570 119.400 2.170 RESID 71 (V): HA 3.480 3.480 3.468 0.012 RESID 71 (V): C 180.380 180.380 178.519 1.861 RESID 71 (V): CA 66.100 66.100 66.729 -0.629 RESID 71 (V): CB 32.200 32.200 31.358 0.842 RESID 71 (V): H 8.380 8.380 7.429 0.951 RESID 72 (E): N 120.090 120.090 120.002 0.088 RESID 72 (E): HA 3.560 3.560 4.042 -0.482 RESID 72 (E): C 177.470 177.470 178.124 -0.654 RESID 72 (E): CA 60.800 60.800 58.813 1.987 RESID 72 (E): CB 30.440 30.440 28.922 1.518 RESID 72 (E): H 9.010 9.010 8.660 0.350 RESID 73 (A): N 118.560 118.560 120.250 -1.690 RESID 73 (A): HA 4.120 4.120 4.256 -0.136 RESID 73 (A): C 177.350 177.350 178.026 -0.676 RESID 73 (A): CA 53.400 53.400 51.909 1.491 RESID 73 (A): CB 20.000 20.000 18.350 1.650 RESID 73 (A): H 7.320 7.320 7.360 -0.040 RESID 74 (G): N 105.060 105.060 107.965 -2.905 RESID 74 (G): C 176.280 176.280 173.952 2.328 RESID 74 (G): CA 46.500 46.500 45.589 0.911 RESID 74 (G): H 7.690 7.690 7.795 -0.105 RESID 75 (N): N 115.690 115.690 117.865 -2.175 RESID 75 (N): HA 4.700 4.700 4.770 -0.070 RESID 75 (N): C 174.100 174.100 175.688 -1.588 RESID 75 (N): CA 54.400 54.400 53.705 0.695 RESID 75 (N): CB 40.600 40.600 40.458 0.142 RESID 75 (N): H 7.710 7.710 8.211 -0.501 RESID 76 (V): N 120.710 120.710 124.382 -3.672 RESID 76 (V): HA 3.950 3.950 3.819 0.131 RESID 76 (V): C 173.190 173.190 175.627 -2.437 RESID 76 (V): CA 62.700 62.700 63.394 -0.694 RESID 76 (V): CB 34.200 34.200 30.942 3.258 RESID 76 (V): H 8.150 8.150 7.591 0.559 RESID 77 (E): N 127.930 127.930 125.117 2.813 RESID 77 (E): HA 4.320 4.320 4.661 -0.341 RESID 77 (E): C 175.850 175.850 175.658 0.192 RESID 77 (E): CA 58.600 58.600 56.415 2.185 RESID 77 (E): CB 32.100 32.100 30.572 1.528 RESID 77 (E): H 9.040 9.040 9.071 -0.031 RESID 78 (T): N 115.080 115.080 112.868 2.212 RESID 78 (T): HA 5.010 5.010 4.578 0.432 RESID 78 (T): C 170.340 170.340 172.112 -1.772 RESID 78 (T): CA 61.500 61.500 61.196 0.305 RESID 78 (T): CB 72.100 72.100 71.435 0.665 RESID 78 (T): H 7.150 7.150 7.323 -0.173 RESID 79 (L): N 130.190 130.190 124.745 5.445 RESID 79 (L): HA 5.110 5.110 5.001 0.109 RESID 79 (L): C 172.640 172.640 174.022 -1.382 RESID 79 (L): CA 54.200 54.200 53.482 0.718 RESID 79 (L): CB 46.300 46.300 44.980 1.320 RESID 79 (L): H 8.810 8.810 8.507 0.303 RESID 80 (I): N 125.290 125.290 127.012 -1.722 RESID 80 (I): HA 4.890 4.890 4.117 0.773 RESID 80 (I): C 174.260 174.260 174.052 0.208 RESID 80 (I): CA 60.500 60.500 60.043 0.457 RESID 80 (I): CB 40.600 40.600 39.375 1.225 RESID 80 (I): H 8.760 8.760 9.075 -0.315 RESID 81 (V): N 114.530 114.530 125.902 -11.372 RESID 81 (V): HA 4.910 4.910 4.971 -0.061 RESID 81 (V): C 175.310 175.310 176.294 -0.984 RESID 81 (V): CA 59.100 59.100 59.639 -0.539 RESID 81 (V): CB 37.600 37.600 36.167 1.433 RESID 81 (V): H 8.030 8.030 8.793 -0.763 RESID 82 (K): N 122.730 122.730 123.485 -0.755 RESID 82 (K): HA 3.650 3.650 4.035 -0.385 RESID 82 (K): C 174.470 174.470 175.323 -0.853 RESID 82 (K): CA 61.500 61.500 59.183 2.317 RESID 82 (K): CB 34.300 34.300 32.756 1.544 RESID 82 (K): H 9.540 9.540 9.065 0.475 RESID 83 (D): N 108.020 108.020 111.995 -3.975 RESID 83 (D): HA 4.560 4.560 4.724 -0.164 RESID 83 (D): C 175.310 175.310 176.596 -1.286 RESID 83 (D): CA 53.800 53.800 52.975 0.825 RESID 83 (D): CB 44.400 44.400 42.199 2.201 RESID 83 (D): H 7.080 7.080 7.766 -0.686 RESID 84 (M): N 120.990 120.990 118.747 2.243 RESID 84 (M): HA 4.190 4.190 4.312 -0.122 RESID 84 (M): C 177.910 177.910 177.290 0.620 RESID 84 (M): CA 59.000 59.000 57.398 1.602 RESID 84 (M): CB 32.460 32.460 31.961 0.499 RESID 84 (M): H 9.290 9.290 8.795 0.495 RESID 85 (S): N 113.930 113.930 115.707 -1.777 RESID 85 (S): HA 4.310 4.310 4.226 0.084 RESID 85 (S): C 177.010 177.010 176.638 0.372 RESID 85 (S): CA 61.700 61.700 60.712 0.988 RESID 85 (S): CB 63.900 63.900 62.916 0.984 RESID 85 (S): H 8.520 8.520 8.488 0.032 RESID 86 (R): N 120.920 120.920 121.610 -0.690 RESID 86 (R): HA 3.720 3.720 4.152 -0.432 RESID 86 (R): C 179.510 179.510 178.454 1.056 RESID 86 (R): CA 59.360 59.360 58.414 0.946 RESID 86 (R): CB 33.580 33.580 29.753 3.827 RESID 86 (R): H 7.990 7.990 7.714 0.276 RESID 87 (L): N 117.290 117.290 117.081 0.209 RESID 87 (L): HA 3.910 3.910 4.057 -0.147 RESID 87 (L): C 177.080 177.080 176.323 0.757 RESID 87 (L): CA 59.100 59.100 56.770 2.330 RESID 87 (L): CB 43.700 43.700 43.016 0.684 RESID 87 (L): H 7.400 7.400 8.266 -0.866 RESID 88 (G): N 102.420 102.420 103.519 -1.099 RESID 88 (G): C 169.840 169.840 173.198 -3.358 RESID 88 (G): CA 46.200 46.200 44.636 1.564 RESID 88 (G): H 7.430 7.430 7.658 -0.228 RESID 89 (R): N 115.910 115.910 118.895 -2.985 RESID 89 (R): HA 4.040 4.040 4.261 -0.221 RESID 89 (R): C 177.540 177.540 176.530 1.010 RESID 89 (R): CA 57.000 57.000 56.923 0.077 RESID 89 (R): CB 32.610 32.610 30.449 2.161 RESID 89 (R): H 7.160 7.160 8.593 -1.433 RESID 90 (N): N 117.420 117.420 120.389 -2.969 RESID 90 (N): HA 4.620 4.620 4.617 0.003 RESID 90 (N): C 175.420 175.420 175.533 -0.113 RESID 90 (N): CA 53.350 53.350 53.111 0.239 RESID 90 (N): CB 39.460 39.460 36.834 2.626 RESID 90 (N): H 7.930 7.930 8.485 -0.555 RESID 91 (Y): N 126.420 126.420 124.193 2.227 RESID 91 (Y): HA 3.990 3.990 4.111 -0.121 RESID 91 (Y): C 177.470 177.470 176.827 0.643 RESID 91 (Y): CA 61.970 61.970 61.916 0.054 RESID 91 (Y): CB 38.290 38.290 38.544 -0.254 RESID 91 (Y): H 8.590 8.590 8.539 0.051 RESID 92 (L): N 121.090 121.090 120.006 1.084 RESID 92 (L): HA 3.840 3.840 4.026 -0.186 RESID 92 (L): C 179.580 179.580 179.034 0.546 RESID 92 (L): CA 58.500 58.500 58.361 0.139 RESID 92 (L): CB 42.200 42.200 41.272 0.928 RESID 92 (L): H 7.860 7.860 8.009 -0.149 RESID 93 (Q): N 117.490 117.490 118.504 -1.014 RESID 93 (Q): HA 3.940 3.940 3.973 -0.033 RESID 93 (Q): C 178.630 178.630 178.995 -0.365 RESID 93 (Q): CA 58.800 58.800 58.716 0.084 RESID 93 (Q): CB 30.100 30.100 28.400 1.700 RESID 93 (Q): H 7.350 7.350 7.832 -0.482 RESID 94 (V): N 118.580 118.580 118.469 0.111 RESID 94 (V): HA 3.520 3.520 4.065 -0.545 RESID 94 (V): C 177.420 177.420 178.126 -0.706 RESID 94 (V): CA 67.500 67.500 66.075 1.425 RESID 94 (V): CB 32.800 32.800 30.461 2.339 RESID 94 (V): H 8.230 8.230 8.465 -0.235 RESID 95 (G): N 106.450 106.450 108.245 -1.795 RESID 95 (G): C 174.810 174.810 175.593 -0.783 RESID 95 (G): CA 46.800 46.800 46.831 -0.031 RESID 95 (G): H 7.760 7.760 7.713 0.047 RESID 96 (F): N 120.590 120.590 123.640 -3.050 RESID 96 (F): HA 3.790 3.790 4.078 -0.288 RESID 96 (F): C 176.780 176.780 176.681 0.099 RESID 96 (F): CA 62.100 62.100 60.476 1.624 RESID 96 (F): CB 39.300 39.300 38.502 0.798 RESID 96 (F): H 7.000 7.000 8.088 -1.088 RESID 97 (Y): N 116.700 116.700 116.998 -0.298 RESID 97 (Y): HA 2.930 2.930 3.695 -0.765 RESID 97 (Y): C 175.500 175.500 177.465 -1.965 RESID 97 (Y): CA 62.700 62.700 62.236 0.464 RESID 97 (Y): CB 37.800 37.800 37.693 0.107 RESID 97 (Y): H 7.030 7.030 7.794 -0.764 RESID 98 (T): N 104.710 104.710 110.502 -5.792 RESID 98 (T): HA 3.390 3.390 3.504 -0.114 RESID 98 (T): C 176.830 176.830 175.887 0.943 RESID 98 (T): CA 65.200 65.200 65.078 0.122 RESID 98 (T): CB 68.800 68.800 68.719 0.081 RESID 98 (T): H 7.540 7.540 7.572 -0.032 RESID 99 (E): N 116.670 116.670 118.958 -2.288 RESID 99 (E): HA 4.210 4.210 4.262 -0.052 RESID 99 (E): C 176.820 176.820 177.378 -0.558 RESID 99 (E): CA 57.200 57.200 57.951 -0.751 RESID 99 (E): CB 30.700 30.700 29.895 0.805 RESID 99 (E): H 8.390 8.390 8.326 0.064 RESID 100 (V): N 117.330 117.330 117.748 -0.418 RESID 100 (V): HA 3.820 3.820 3.961 -0.141 RESID 100 (V): C 176.200 176.200 176.592 -0.392 RESID 100 (V): CA 65.000 65.000 63.642 1.358 RESID 100 (V): CB 32.700 32.700 32.673 0.027 RESID 100 (V): H 6.590 6.590 7.483 -0.893 RESID 101 (L): N 120.390 120.390 120.877 -0.487 RESID 101 (L): HA 3.620 3.620 3.946 -0.326 RESID 101 (L): C 177.510 177.510 179.479 -1.969 RESID 101 (L): CA 59.700 59.700 57.820 1.880 RESID 101 (L): CB 43.110 43.110 41.459 1.651 RESID 101 (L): H 7.180 7.180 7.692 -0.512 RESID 102 (F): N 114.030 114.030 117.563 -3.533 RESID 102 (F): HA 4.350 4.350 4.497 -0.147 RESID 102 (F): CA 59.610 59.610 60.077 -0.467 RESID 102 (F): CB 33.770 33.770 35.360 -1.590 RESID 102 (F): H 8.660 8.660 9.081 -0.421 RESID 103 (P): HA 4.230 4.230 4.118 0.112 RESID 103 (P): C 180.710 180.710 178.945 1.765 RESID 103 (P): CA 66.800 66.800 65.997 0.803 RESID 103 (P): CB 31.660 31.660 31.129 0.531 RESID 104 (Q): N 117.110 117.110 117.529 -0.419 RESID 104 (Q): HA 3.880 3.880 4.020 -0.140 RESID 104 (Q): C 177.700 177.700 177.284 0.416 RESID 104 (Q): CA 59.700 59.700 58.332 1.368 RESID 104 (Q): CB 29.400 29.400 28.396 1.004 RESID 104 (Q): H 7.290 7.290 7.982 -0.692 RESID 105 (K): N 115.380 115.380 113.955 1.425 RESID 105 (K): HA 4.320 4.320 4.505 -0.185 RESID 105 (K): C 174.880 174.880 175.783 -0.903 RESID 105 (K): CA 53.800 53.800 54.917 -1.117 RESID 105 (K): CB 31.700 31.700 32.921 -1.221 RESID 105 (K): H 7.650 7.650 7.745 -0.095 RESID 106 (N): N 116.100 116.100 117.913 -1.813 RESID 106 (N): HA 4.140 4.140 4.362 -0.222 RESID 106 (N): C 173.400 173.400 173.312 0.088 RESID 106 (N): CA 55.200 55.200 53.875 1.325 RESID 106 (N): CB 37.800 37.800 38.275 -0.475 RESID 106 (N): H 7.730 7.730 7.932 -0.202 RESID 107 (V): N 119.060 119.060 122.658 -3.598 RESID 107 (V): HA 3.730 3.730 4.428 -0.698 RESID 107 (V): C 175.280 175.280 174.950 0.330 RESID 107 (V): CA 62.100 62.100 59.584 2.516 RESID 107 (V): CB 34.200 34.200 34.491 -0.291 RESID 107 (V): H 7.970 7.970 8.529 -0.559 RESID 108 (R): N 129.920 129.920 126.349 3.571 RESID 108 (R): HA 4.170 4.170 4.661 -0.491 RESID 108 (R): C 173.020 173.020 174.773 -1.753 RESID 108 (R): CA 56.690 56.690 54.800 1.890 RESID 108 (R): CB 31.100 31.100 30.912 0.188 RESID 108 (R): H 8.230 8.230 8.549 -0.319 RESID 109 (F): N 129.390 129.390 124.742 4.648 RESID 109 (F): HA 5.110 5.110 4.947 0.163 RESID 109 (F): CA 57.130 57.130 58.345 -1.215 RESID 109 (F): CB 42.890 42.890 41.122 1.768 RESID 109 (F): H 8.550 8.550 8.828 -0.278 RESID 110 (L): N 130.220 130.220 126.594 3.626 RESID 110 (L): HA 4.090 4.090 4.861 -0.771 RESID 110 (L): C 172.360 172.360 173.926 -1.566 RESID 110 (L): CA 54.610 54.610 54.005 0.605 RESID 110 (L): CB 46.700 46.700 45.687 1.013 RESID 110 (L): H 8.290 8.290 8.724 -0.434 RESID 111 (A): N 123.890 123.890 130.201 -6.311 RESID 111 (A): HA 4.580 4.580 4.984 -0.404 RESID 111 (A): C 177.470 177.470 177.729 -0.259 RESID 111 (A): CA 49.800 49.800 50.826 -1.026 RESID 111 (A): CB 20.000 20.000 19.532 0.468 RESID 111 (A): H 7.590 7.590 8.609 -1.019 RESID 112 (I): N 121.690 121.690 125.048 -3.358 RESID 112 (I): HA 3.140 3.140 3.729 -0.589 RESID 112 (I): C 177.350 177.350 177.509 -0.159 RESID 112 (I): CA 66.300 66.300 65.370 0.930 RESID 112 (I): CB 39.040 39.040 38.410 0.630 RESID 112 (I): H 7.700 7.700 8.272 -0.572 RESID 113 (N): N 116.220 116.220 117.558 -1.338 RESID 113 (N): HA 4.740 4.740 4.715 0.025 RESID 113 (N): C 175.110 175.110 174.216 0.894 RESID 113 (N): CA 53.610 53.610 54.098 -0.488 RESID 113 (N): CB 39.660 39.660 38.395 1.265 RESID 113 (N): H 8.350 8.350 8.340 0.010 RESID 114 (N): N 118.560 118.560 116.553 2.007 RESID 114 (N): HA 4.600 4.600 4.698 -0.098 RESID 114 (N): C 174.870 174.870 173.461 1.409 RESID 114 (N): CA 54.340 54.340 52.919 1.421 RESID 114 (N): CB 40.600 40.600 39.793 0.807 RESID 114 (N): H 8.110 8.110 7.336 0.774 RESID 115 (S): N 114.600 114.600 117.041 -2.441 RESID 115 (S): HA 4.320 4.320 4.674 -0.354 RESID 115 (S): C 174.120 174.120 174.699 -0.579 RESID 115 (S): CA 59.260 59.260 57.833 1.427 RESID 115 (S): CB 64.200 64.200 63.520 0.679 RESID 115 (S): H 8.010 8.010 8.639 -0.629 RESID 116 (I): N 121.020 121.020 124.113 -3.093 RESID 116 (I): HA 4.020 4.020 3.984 0.036 RESID 116 (I): C 175.590 175.590 175.560 0.030 RESID 116 (I): CA 62.190 62.190 62.309 -0.119 RESID 116 (I): CB 39.900 39.900 38.442 1.458 RESID 116 (I): H 7.920 7.920 8.467 -0.547 RESID 117 (D): N 124.190 124.190 116.715 7.475 RESID 117 (D): HA 4.590 4.590 4.817 -0.227 RESID 117 (D): C 174.870 174.870 174.598 0.272 RESID 117 (D): CA 54.780 54.780 53.986 0.793 RESID 117 (D): CB 42.490 42.490 41.563 0.927 RESID 117 (D): H 8.160 8.160 8.368 -0.208 RESID 118 (S): N 116.920 116.920 115.986 0.934 RESID 118 (S): HA 4.250 4.250 4.731 -0.481 RESID 118 (S): C 174.260 174.260 174.553 -0.293 RESID 118 (S): CA 59.770 59.770 57.888 1.882 RESID 118 (S): CB 64.500 64.500 64.227 0.273 RESID 118 (S): H 8.220 8.220 8.016 0.204 RESID 119 (N): N 120.830 120.830 119.507 1.323 RESID 119 (N): HA 4.580 4.580 4.821 -0.241 RESID 119 (N): C 174.120 174.120 175.053 -0.933 RESID 119 (N): CA 54.200 54.200 53.098 1.102 RESID 119 (N): CB 39.700 39.700 39.646 0.054 RESID 119 (N): H 8.330 8.330 8.474 -0.144 N HA C CA CB H RESID 3 (R): 3.350 -0.300 1.278 0.945 0.225 0.328 RESID 4 (T): -1.169 -0.333 -0.020 0.251 0.982 0.140 RESID 5 (S): -2.375 -0.336 -0.082 0.205 0.536 -0.361 RESID 6 (R): -1.007 -0.464 0.679 2.030 2.310 0.150 RESID 7 (I): 1.206 0.045 2.497 2.616 0.555 0.510 RESID 8 (T): 4.353 -0.029 -0.420 1.643 -1.667 0.130 RESID 9 (A): 1.184 -0.218 -0.757 0.779 2.373 0.130 RESID 10 (L): -3.392 -0.147 -0.128 0.008 -2.558 -0.197 RESID 11 (Y): -5.737 0.237 0.969 1.562 -0.505 -0.664 RESID 12 (E): -4.253 -0.149 -1.229 1.520 -4.030 -0.412 RESID 13 (R): -4.973 0.058 0.227 0.988 2.923 -1.074 RESID 14 (L): 3.785 -0.313 -1.930 2.515 3.864 -0.457 RESID 15 (S): -0.654 -0.132 0.206 1.266 0.780 -0.062 RESID 16 (R): -4.343 -0.362 0.819 1.983 0.178 0.134 RESID 17 (D): -2.532 -0.450 -0.136 0.396 -0.858 0.477 RESID 18 (D): -1.833 -0.330 -1.154 2.316 1.058 -0.286 RESID 19 (D): -0.058 -0.252 0.122 1.335 0.665 -0.549 RESID 20 (L): 2.845 -0.302 0.954 0.843 0.497 0.690 RESID 21 (T): 1.296 -0.526 0.821 0.522 1.767 -0.175 RESID 22 (G): -0.795 ----- 1.206 0.858 ----- 0.104 RESID 23 (E): 1.454 -0.417 0.894 1.426 0.369 0.107 RESID 24 (S): 0.890 -0.168 -0.111 1.269 0.552 0.064 RESID 25 (N): 1.933 -0.055 -0.164 0.573 2.784 -0.381 RESID 26 (S): -1.380 -0.428 0.719 0.479 0.128 -0.448 RESID 27 (I): 3.657 -0.096 0.705 -1.393 0.582 0.458 RESID 28 (T): -0.844 -0.448 0.071 0.651 0.603 -0.233 RESID 29 (N): 2.606 -0.069 -2.477 0.478 0.765 0.020 RESID 30 (Q): 3.066 -0.198 ----- 2.505 4.504 0.074 RESID 31 (K): -3.162 -0.340 -0.970 1.509 1.301 0.015 RESID 32 (K): -1.695 -0.551 -1.359 0.822 1.308 -0.342 RESID 33 (Y): -1.730 -0.038 1.466 -0.162 1.800 0.368 RESID 34 (L): -0.315 -0.128 -0.887 1.927 2.615 0.123 RESID 35 (E): -0.342 -0.348 -0.298 1.436 0.868 0.376 RESID 36 (D): 0.609 -0.138 ----- 0.890 0.697 0.122 RESID 37 (Y): -0.486 -0.579 1.481 2.083 1.113 0.295 RESID 38 (A): 1.089 -0.380 -0.896 0.592 0.524 -0.352 RESID 39 (R): 0.385 -0.153 2.129 1.980 0.549 0.049 RESID 40 (R): 0.805 -0.198 -0.834 1.348 1.212 0.248 RESID 41 (N): -2.537 -0.114 -1.819 0.532 0.802 -0.933 RESID 42 (G): -1.286 ----- 0.688 2.679 ----- -0.508 RESID 43 (F): -0.300 -0.362 -0.488 2.093 -0.961 -0.411 RESID 44 (E): -2.117 -0.138 -0.571 1.216 2.243 -0.247 RESID 45 (N): 2.426 -0.207 0.019 -0.140 0.829 -0.081 RESID 46 (I): -1.681 0.559 1.848 0.005 3.764 -0.356 RESID 47 (R): -1.600 -0.078 -0.829 1.401 3.633 0.559 RESID 48 (H): -1.172 0.339 0.436 2.142 2.489 -0.098 RESID 49 (F): -2.430 -0.336 -1.331 1.882 3.795 -0.138 RESID 50 (T): -0.132 0.322 -1.146 0.590 2.059 0.197 RESID 51 (D): 3.709 0.996 -0.333 2.172 1.081 0.194 RESID 52 (D): 2.216 -0.003 -0.840 0.722 0.012 1.916 RESID 53 (G): 0.196 ----- -0.952 0.831 ----- 0.253 RESID 54 (F): -2.309 -0.192 -1.947 1.331 3.336 -0.970 RESID 55 (S): 2.964 -0.567 0.578 1.109 -1.161 0.107 RESID 56 (G): 4.174 ----- ----- 0.255 ----- 0.297 RESID 57 (V): -0.383 -0.406 -1.713 2.149 -0.100 0.426 RESID 58 (N): -0.889 0.130 0.590 0.693 2.638 -0.797 RESID 59 (F): -0.766 0.295 0.688 1.879 -0.737 0.769 RESID 60 (N): 7.450 0.374 -0.311 -0.153 -1.032 1.073 RESID 61 (R): -0.276 -0.312 ----- -3.181 1.956 -0.420 RESID 62 (P): ----- -0.256 1.153 0.127 0.830 ----- RESID 63 (G): 9.887 ----- 0.073 0.329 ----- 1.755 RESID 64 (F): 2.806 -0.473 -0.387 3.555 1.841 1.038 RESID 65 (Q): -3.028 -0.355 0.480 0.943 0.118 -0.475 RESID 66 (S): 0.552 -0.159 -0.302 1.065 0.526 0.380 RESID 67 (L): 1.838 0.315 -0.150 1.171 0.484 0.387 RESID 68 (I): 0.147 -0.300 -0.083 -1.700 -1.577 -0.324 RESID 69 (K): -0.305 -0.148 1.091 0.931 0.759 -0.897 RESID 70 (E): -0.145 -0.114 0.115 0.889 0.396 -0.397 RESID 71 (V): 2.170 0.012 1.861 -0.629 0.842 0.951 RESID 72 (E): 0.088 -0.482 -0.654 1.987 1.518 0.350 RESID 73 (A): -1.690 -0.136 -0.676 1.491 1.650 -0.040 RESID 74 (G): -2.905 ----- 2.328 0.911 ----- -0.105 RESID 75 (N): -2.175 -0.070 -1.588 0.695 0.142 -0.501 RESID 76 (V): -3.672 0.131 -2.437 -0.694 3.258 0.559 RESID 77 (E): 2.813 -0.341 0.192 2.185 1.528 -0.031 RESID 78 (T): 2.212 0.432 -1.772 0.305 0.665 -0.173 RESID 79 (L): 5.445 0.109 -1.382 0.718 1.320 0.303 RESID 80 (I): -1.722 0.773 0.208 0.457 1.225 -0.315 RESID 81 (V): -11.372 -0.061 -0.984 -0.539 1.433 -0.763 RESID 82 (K): -0.755 -0.385 -0.853 2.317 1.544 0.475 RESID 83 (D): -3.975 -0.164 -1.286 0.825 2.201 -0.686 RESID 84 (M): 2.243 -0.122 0.620 1.602 0.499 0.495 RESID 85 (S): -1.777 0.084 0.372 0.988 0.984 0.032 RESID 86 (R): -0.690 -0.432 1.056 0.946 3.827 0.276 RESID 87 (L): 0.209 -0.147 0.757 2.330 0.684 -0.866 RESID 88 (G): -1.099 ----- -3.358 1.564 ----- -0.228 RESID 89 (R): -2.985 -0.221 1.010 0.077 2.161 -1.433 RESID 90 (N): -2.969 0.003 -0.113 0.239 2.626 -0.555 RESID 91 (Y): 2.227 -0.121 0.643 0.054 -0.254 0.051 RESID 92 (L): 1.084 -0.186 0.546 0.139 0.928 -0.149 RESID 93 (Q): -1.014 -0.033 -0.365 0.084 1.700 -0.482 RESID 94 (V): 0.111 -0.545 -0.706 1.425 2.339 -0.235 RESID 95 (G): -1.795 ----- -0.783 -0.031 ----- 0.047 RESID 96 (F): -3.050 -0.288 0.099 1.624 0.798 -1.088 RESID 97 (Y): -0.298 -0.765 -1.965 0.464 0.107 -0.764 RESID 98 (T): -5.792 -0.114 0.943 0.122 0.081 -0.032 RESID 99 (E): -2.288 -0.052 -0.558 -0.751 0.805 0.064 RESID 100 (V): -0.418 -0.141 -0.392 1.358 0.027 -0.893 RESID 101 (L): -0.487 -0.326 -1.969 1.880 1.651 -0.512 RESID 102 (F): -3.533 -0.147 ----- -0.467 -1.590 -0.421 RESID 103 (P): ----- 0.112 1.765 0.803 0.531 ----- RESID 104 (Q): -0.419 -0.140 0.416 1.368 1.004 -0.692 RESID 105 (K): 1.425 -0.185 -0.903 -1.117 -1.221 -0.095 RESID 106 (N): -1.813 -0.222 0.088 1.325 -0.475 -0.202 RESID 107 (V): -3.598 -0.698 0.330 2.516 -0.291 -0.559 RESID 108 (R): 3.571 -0.491 -1.753 1.890 0.188 -0.319 RESID 109 (F): 4.648 0.163 ----- -1.215 1.768 -0.278 RESID 110 (L): 3.626 -0.771 -1.566 0.605 1.013 -0.434 RESID 111 (A): -6.311 -0.404 -0.259 -1.026 0.468 -1.019 RESID 112 (I): -3.358 -0.589 -0.159 0.930 0.630 -0.572 RESID 113 (N): -1.338 0.025 0.894 -0.488 1.265 0.010 RESID 114 (N): 2.007 -0.098 1.409 1.421 0.807 0.774 RESID 115 (S): -2.441 -0.354 -0.579 1.427 0.679 -0.629 RESID 116 (I): -3.093 0.036 0.030 -0.119 1.458 -0.547 RESID 117 (D): 7.475 -0.227 0.272 0.793 0.927 -0.208 RESID 118 (S): 0.934 -0.481 -0.293 1.882 0.273 0.204 RESID 119 (N): 1.323 -0.241 -0.933 1.102 0.054 -0.144 DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 115 Average Difference: 0.233 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 126 Average Difference: 0.156 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 112 Average Difference: 0.135 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.369 ppm Count: 118 Average Difference: -0.911 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.647 ppm Count: 110 Average Difference: -0.942 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 115 Average Difference: 0.087 +/- 0.540 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.320 4.320 4.687 -0.367 RESID 2 (S): C 174.400 174.400 175.039 -0.639 RESID 2 (S): CA 59.200 59.200 58.127 1.073 RESID 2 (S): CB 64.800 64.800 63.964 0.836 RESID 3 (R): N 123.220 123.220 122.085 1.135 RESID 3 (R): HA 4.230 4.230 4.713 -0.483 RESID 3 (R): C 176.320 176.320 175.642 0.678 RESID 3 (R): CA 57.300 57.300 55.901 1.399 RESID 3 (R): CB 31.600 31.600 30.800 0.800 RESID 3 (R): H 8.590 8.590 8.183 0.407 RESID 4 (T): N 114.540 114.540 115.079 -0.539 RESID 4 (T): HA 4.270 4.270 4.408 -0.138 RESID 4 (T): C 173.880 173.880 173.770 0.110 RESID 4 (T): CA 62.200 62.200 61.686 0.514 RESID 4 (T): CB 70.700 70.700 69.905 0.795 RESID 4 (T): H 8.090 8.090 8.200 -0.110 RESID 5 (S): N 117.410 117.410 118.382 -0.972 RESID 5 (S): HA 4.320 4.320 4.772 -0.452 RESID 5 (S): C 174.020 174.020 173.727 0.293 RESID 5 (S): CA 58.900 58.900 57.512 1.388 RESID 5 (S): CB 64.700 64.700 63.922 0.778 RESID 5 (S): H 8.100 8.100 8.320 -0.220 RESID 6 (R): N 122.330 122.330 126.615 -4.285 RESID 6 (R): HA 4.290 4.290 4.492 -0.202 RESID 6 (R): C 176.850 176.850 175.581 1.269 RESID 6 (R): CA 57.400 57.400 55.478 1.922 RESID 6 (R): CB 33.400 33.400 30.822 2.579 RESID 6 (R): H 8.100 8.100 8.574 -0.474 RESID 7 (I): N 115.270 115.270 112.568 2.702 RESID 7 (I): HA 4.570 4.570 4.528 0.042 RESID 7 (I): C 177.060 177.060 174.224 2.836 RESID 7 (I): CA 62.230 62.230 60.244 1.986 RESID 7 (I): CB 42.180 42.180 41.528 0.652 RESID 7 (I): H 8.550 8.550 8.724 -0.174 RESID 8 (T): N 120.840 120.840 117.311 3.529 RESID 8 (T): HA 4.420 4.420 4.436 -0.016 RESID 8 (T): C 172.530 172.530 173.256 -0.726 RESID 8 (T): CA 63.100 63.100 62.255 0.845 RESID 8 (T): CB 69.000 69.000 70.359 -1.359 RESID 8 (T): H 8.030 8.030 7.936 0.094 RESID 9 (A): N 129.200 129.200 128.497 0.703 RESID 9 (A): HA 4.780 4.780 4.961 -0.181 RESID 9 (A): C 173.980 173.980 174.742 -0.762 RESID 9 (A): CA 51.300 51.300 50.550 0.750 RESID 9 (A): CB 23.400 23.400 20.977 2.423 RESID 9 (A): H 9.210 9.210 9.144 0.066 RESID 10 (L): N 124.830 124.830 128.488 -3.658 RESID 10 (L): HA 4.830 4.830 5.060 -0.230 RESID 10 (L): C 174.400 174.400 174.601 -0.201 RESID 10 (L): CA 53.800 53.800 53.625 0.175 RESID 10 (L): CB 41.500 41.500 44.070 -2.570 RESID 10 (L): H 8.720 8.720 8.958 -0.238 RESID 11 (Y): N 122.470 122.470 127.857 -5.387 RESID 11 (Y): HA 5.830 5.830 5.615 0.215 RESID 11 (Y): C 174.120 174.120 173.263 0.857 RESID 11 (Y): CA 57.100 57.100 55.670 1.430 RESID 11 (Y): CB 41.500 41.500 41.714 -0.214 RESID 11 (Y): H 8.000 8.000 8.680 -0.680 RESID 12 (E): N 121.360 121.360 125.968 -4.608 RESID 12 (E): HA 4.200 4.200 4.360 -0.160 RESID 12 (E): C 172.720 172.720 173.775 -1.055 RESID 12 (E): CA 55.700 55.700 54.749 0.951 RESID 12 (E): CB 30.400 30.400 33.795 -3.395 RESID 12 (E): H 7.870 7.870 8.588 -0.718 RESID 13 (R): N 118.180 118.180 121.204 -3.024 RESID 13 (R): HA 4.870 4.870 4.616 0.254 RESID 13 (R): C 174.680 174.680 173.608 1.072 RESID 13 (R): CA 55.800 55.800 55.346 0.454 RESID 13 (R): CB 35.360 35.360 33.034 2.326 RESID 13 (R): H 7.290 7.290 8.411 -1.121 RESID 14 (L): N 131.070 131.070 127.025 4.045 RESID 14 (L): HA 4.390 4.390 4.792 -0.402 RESID 14 (L): C 172.930 172.930 174.786 -1.856 RESID 14 (L): CA 56.400 56.400 54.022 2.378 RESID 14 (L): CB 47.800 47.800 44.520 3.280 RESID 14 (L): H 8.010 8.010 8.655 -0.645 RESID 15 (S): N 118.940 118.940 118.944 -0.004 RESID 15 (S): HA 4.520 4.520 4.669 -0.149 RESID 15 (S): C 175.380 175.380 174.941 0.439 RESID 15 (S): CA 58.300 58.300 56.928 1.372 RESID 15 (S): CB 65.300 65.300 64.586 0.714 RESID 15 (S): H 8.580 8.580 8.588 -0.008 RESID 16 (R): N 123.190 123.190 127.507 -4.317 RESID 16 (R): HA 3.960 3.960 4.353 -0.393 RESID 16 (R): C 177.410 177.410 176.945 0.465 RESID 16 (R): CA 59.500 59.500 56.524 2.976 RESID 16 (R): CB 30.400 30.400 29.602 0.797 RESID 16 (R): H 8.980 8.980 8.812 0.168 RESID 17 (D): N 115.110 115.110 118.274 -3.164 RESID 17 (D): HA 4.300 4.300 4.655 -0.355 RESID 17 (D): C 176.090 176.090 176.293 -0.203 RESID 17 (D): CA 54.600 54.600 55.183 -0.583 RESID 17 (D): CB 40.100 40.100 41.294 -1.194 RESID 17 (D): H 8.160 8.160 7.708 0.452 RESID 18 (D): N 119.390 119.390 120.067 -0.677 RESID 18 (D): HA 4.300 4.300 4.631 -0.331 RESID 18 (D): C 175.750 175.750 176.425 -0.675 RESID 18 (D): CA 56.300 56.300 54.747 1.553 RESID 18 (D): CB 42.740 42.740 41.889 0.851 RESID 18 (D): H 7.240 7.240 7.439 -0.199 RESID 19 (D): N 117.850 117.850 118.732 -0.882 RESID 19 (D): HA 4.230 4.230 4.360 -0.130 RESID 19 (D): C 175.300 175.300 176.992 -1.692 RESID 19 (D): CA 56.030 56.030 55.517 0.513 RESID 19 (D): CB 41.060 41.060 40.603 0.457 RESID 19 (D): H 8.000 8.000 8.654 -0.654 RESID 20 (L): N 120.230 120.230 117.568 2.662 RESID 20 (L): HA 4.380 4.380 4.400 -0.020 RESID 20 (L): C 176.830 176.830 176.290 0.540 RESID 20 (L): CA 55.100 55.100 55.343 -0.243 RESID 20 (L): CB 43.480 43.480 42.150 1.330 RESID 20 (L): H 7.960 7.960 7.468 0.492 RESID 21 (T): N 113.040 113.040 110.668 2.372 RESID 21 (T): HA 4.290 4.290 4.604 -0.314 RESID 21 (T): C 174.900 174.900 173.538 1.362 RESID 21 (T): CA 61.970 61.970 61.349 0.621 RESID 21 (T): CB 71.200 71.200 71.034 0.166 RESID 21 (T): H 8.070 8.070 8.104 -0.034 RESID 22 (G): N 110.100 110.100 115.040 -4.940 RESID 22 (G): C 175.110 175.110 174.312 0.798 RESID 22 (G): CA 45.970 45.970 45.607 0.363 RESID 22 (G): H 8.230 8.230 7.970 0.260 RESID 23 (E): N 121.940 121.940 122.401 -0.461 RESID 23 (E): HA 4.000 4.000 4.175 -0.175 RESID 23 (E): C 178.200 178.200 176.515 1.685 RESID 23 (E): CA 58.900 58.900 58.409 0.491 RESID 23 (E): CB 30.600 30.600 29.608 0.992 RESID 23 (E): H 8.550 8.550 8.672 -0.122 RESID 24 (S): N 114.930 114.930 110.231 4.699 RESID 24 (S): HA 3.990 3.990 4.340 -0.350 RESID 24 (S): C 174.000 174.000 174.130 -0.130 RESID 24 (S): CA 61.610 61.610 58.455 3.155 RESID 24 (S): CB 63.600 63.600 63.286 0.314 RESID 24 (S): H 8.290 8.290 7.881 0.409 RESID 25 (N): N 117.820 117.820 119.098 -1.278 RESID 25 (N): HA 4.730 4.730 4.866 -0.136 RESID 25 (N): C 174.380 174.380 173.592 0.788 RESID 25 (N): CA 53.100 53.100 53.101 -0.001 RESID 25 (N): CB 40.800 40.800 39.723 1.077 RESID 25 (N): H 7.620 7.620 7.984 -0.364 RESID 26 (S): N 115.050 115.050 114.352 0.698 RESID 26 (S): HA 4.140 4.140 4.673 -0.533 RESID 26 (S): C 174.660 174.660 173.680 0.980 RESID 26 (S): CA 58.500 58.500 57.668 0.832 RESID 26 (S): CB 65.000 65.000 66.253 -1.253 RESID 26 (S): H 7.510 7.510 7.635 -0.125 RESID 27 (I): N 124.200 124.200 125.332 -1.132 RESID 27 (I): HA 3.460 3.460 3.732 -0.272 RESID 27 (I): C 177.540 177.540 177.987 -0.447 RESID 27 (I): CA 63.440 63.440 64.613 -1.173 RESID 27 (I): CB 36.400 36.400 37.232 -0.832 RESID 27 (I): H 8.960 8.960 8.790 0.170 RESID 28 (T): N 114.810 114.810 114.632 0.178 RESID 28 (T): HA 3.510 3.510 3.914 -0.404 RESID 28 (T): C 176.210 176.210 176.509 -0.299 RESID 28 (T): CA 67.300 67.300 66.596 0.704 RESID 28 (T): CB 69.240 69.240 68.489 0.751 RESID 28 (T): H 8.030 8.030 8.375 -0.345 RESID 29 (N): N 120.670 120.670 118.699 1.971 RESID 29 (N): HA 4.400 4.400 4.498 -0.098 RESID 29 (N): C 175.110 175.110 177.646 -2.536 RESID 29 (N): CA 57.100 57.100 56.167 0.933 RESID 29 (N): CB 38.700 38.700 38.430 0.270 RESID 29 (N): H 7.640 7.640 8.168 -0.528 RESID 30 (Q): N 122.180 122.180 119.249 2.931 RESID 30 (Q): HA 3.850 3.850 4.007 -0.157 RESID 30 (Q): CA 61.510 61.510 58.958 2.552 RESID 30 (Q): CB 32.060 32.060 28.216 3.844 RESID 30 (Q): H 8.620 8.620 8.150 0.470 RESID 31 (K): N 116.860 116.860 119.538 -2.678 RESID 31 (K): HA 3.830 3.830 4.317 -0.487 RESID 31 (K): C 178.370 178.370 179.281 -0.911 RESID 31 (K): CA 61.300 61.300 59.640 1.660 RESID 31 (K): CB 33.580 33.580 32.166 1.414 RESID 31 (K): H 8.230 8.230 8.013 0.217 RESID 32 (K): N 117.720 117.720 119.393 -1.673 RESID 32 (K): HA 3.850 3.850 4.055 -0.205 RESID 32 (K): C 177.840 177.840 178.858 -1.018 RESID 32 (K): CA 60.200 60.200 59.734 0.466 RESID 32 (K): CB 33.500 33.500 32.379 1.121 RESID 32 (K): H 7.470 7.470 7.715 -0.245 RESID 33 (Y): N 120.230 120.230 121.255 -1.025 RESID 33 (Y): HA 4.140 4.140 4.153 -0.013 RESID 33 (Y): C 178.990 178.990 177.781 1.209 RESID 33 (Y): CA 61.900 61.900 62.029 -0.129 RESID 33 (Y): CB 40.250 40.250 38.357 1.893 RESID 33 (Y): H 8.210 8.210 7.728 0.482 RESID 34 (L): N 117.680 117.680 118.109 -0.429 RESID 34 (L): HA 3.780 3.780 3.872 -0.092 RESID 34 (L): C 178.370 178.370 179.324 -0.954 RESID 34 (L): CA 59.000 59.000 57.342 1.658 RESID 34 (L): CB 43.000 43.000 40.614 2.386 RESID 34 (L): H 8.270 8.270 8.081 0.189 RESID 35 (E): N 120.040 120.040 120.171 -0.131 RESID 35 (E): HA 3.600 3.600 3.981 -0.381 RESID 35 (E): C 178.480 178.480 178.945 -0.465 RESID 35 (E): CA 61.500 61.500 60.304 1.196 RESID 35 (E): CB 30.400 30.400 29.470 0.930 RESID 35 (E): H 8.490 8.490 8.346 0.144 RESID 36 (D): N 119.540 119.540 118.750 0.790 RESID 36 (D): HA 4.200 4.200 4.364 -0.164 RESID 36 (D): CA 58.400 58.400 57.463 0.937 RESID 36 (D): CB 41.400 41.400 40.830 0.570 RESID 36 (D): H 8.410 8.410 8.452 -0.042 RESID 37 (Y): N 120.120 120.120 120.943 -0.823 RESID 37 (Y): HA 3.580 3.580 4.151 -0.571 RESID 37 (Y): C 178.270 178.270 176.792 1.478 RESID 37 (Y): CA 63.000 63.000 61.077 1.923 RESID 37 (Y): CB 39.660 39.660 38.504 1.156 RESID 37 (Y): H 7.560 7.560 7.390 0.170 RESID 38 (A): N 122.290 122.290 121.260 1.030 RESID 38 (A): HA 3.920 3.920 4.251 -0.331 RESID 38 (A): C 178.770 178.770 179.699 -0.929 RESID 38 (A): CA 56.100 56.100 55.529 0.571 RESID 38 (A): CB 18.900 18.900 18.339 0.561 RESID 38 (A): H 8.740 8.740 8.963 -0.223 RESID 39 (R): N 117.070 117.070 116.862 0.208 RESID 39 (R): HA 3.940 3.940 4.092 -0.152 RESID 39 (R): C 180.550 180.550 178.343 2.207 RESID 39 (R): CA 60.200 60.200 58.264 1.937 RESID 39 (R): CB 30.600 30.600 30.062 0.538 RESID 39 (R): H 8.390 8.390 8.406 -0.016 RESID 40 (R): N 118.990 118.990 118.622 0.368 RESID 40 (R): HA 3.850 3.850 4.063 -0.213 RESID 40 (R): C 177.010 177.010 177.832 -0.822 RESID 40 (R): CA 59.500 59.500 58.198 1.302 RESID 40 (R): CB 30.700 30.700 29.593 1.107 RESID 40 (R): H 8.030 8.030 7.746 0.284 RESID 41 (N): N 113.570 113.570 115.768 -2.198 RESID 41 (N): HA 4.320 4.320 4.482 -0.162 RESID 41 (N): C 173.550 173.550 175.328 -1.778 RESID 41 (N): CA 54.400 54.400 53.911 0.489 RESID 41 (N): CB 40.700 40.700 40.148 0.552 RESID 41 (N): H 7.020 7.020 8.024 -1.004 RESID 42 (G): N 106.670 106.670 108.011 -1.341 RESID 42 (G): C 174.120 174.120 173.374 0.746 RESID 42 (G): CA 47.300 47.300 44.642 2.658 RESID 42 (G): H 7.230 7.230 7.797 -0.567 RESID 43 (F): N 119.360 119.360 119.685 -0.325 RESID 43 (F): HA 4.340 4.340 4.684 -0.344 RESID 43 (F): C 174.900 174.900 175.352 -0.452 RESID 43 (F): CA 59.000 59.000 57.201 1.799 RESID 43 (F): CB 39.500 39.500 40.535 -1.035 RESID 43 (F): H 7.870 7.870 8.292 -0.422 RESID 44 (E): N 119.760 119.760 121.795 -2.035 RESID 44 (E): HA 4.370 4.370 4.494 -0.124 RESID 44 (E): C 175.870 175.870 175.963 -0.093 RESID 44 (E): CA 55.510 55.510 54.643 0.867 RESID 44 (E): CB 33.700 33.700 31.444 2.256 RESID 44 (E): H 8.510 8.510 8.638 -0.128 RESID 45 (N): N 118.280 118.280 115.258 3.022 RESID 45 (N): HA 4.160 4.160 4.350 -0.190 RESID 45 (N): C 174.730 174.730 174.238 0.492 RESID 45 (N): CA 54.200 54.200 54.232 -0.032 RESID 45 (N): CB 37.700 37.700 37.023 0.677 RESID 45 (N): H 8.710 8.710 8.725 -0.015 RESID 46 (I): N 117.440 117.440 118.768 -1.328 RESID 46 (I): HA 4.380 4.380 3.791 0.589 RESID 46 (I): C 177.370 177.370 175.535 1.835 RESID 46 (I): CA 62.300 62.300 62.397 -0.097 RESID 46 (I): CB 39.900 39.900 36.192 3.708 RESID 46 (I): H 7.840 7.840 8.131 -0.291 RESID 47 (R): N 126.600 126.600 128.371 -1.771 RESID 47 (R): HA 4.250 4.250 4.344 -0.094 RESID 47 (R): C 173.900 173.900 174.787 -0.887 RESID 47 (R): CA 55.900 55.900 54.500 1.400 RESID 47 (R): CB 35.100 35.100 31.367 3.733 RESID 47 (R): H 8.440 8.440 7.949 0.491 RESID 48 (H): N 122.600 122.600 124.081 -1.481 RESID 48 (H): HA 5.180 5.180 4.823 0.357 RESID 48 (H): C 175.370 175.370 174.897 0.473 RESID 48 (H): CA 57.500 57.500 55.447 2.053 RESID 48 (H): CB 32.500 32.500 29.997 2.503 RESID 48 (H): H 8.530 8.530 8.698 -0.168 RESID 49 (F): N 124.090 124.090 126.610 -2.520 RESID 49 (F): HA 4.480 4.480 4.797 -0.317 RESID 49 (F): C 173.760 173.760 174.961 -1.201 RESID 49 (F): CA 58.400 58.400 56.528 1.872 RESID 49 (F): CB 42.500 42.500 38.702 3.799 RESID 49 (F): H 9.340 9.340 9.587 -0.247 RESID 50 (T): N 117.900 117.900 118.290 -0.390 RESID 50 (T): HA 4.720 4.720 4.363 0.357 RESID 50 (T): C 172.640 172.640 173.791 -1.151 RESID 50 (T): CA 63.200 63.200 63.010 0.190 RESID 50 (T): CB 72.300 72.300 70.248 2.052 RESID 50 (T): H 8.530 8.530 8.470 0.060 RESID 51 (D): N 127.240 127.240 122.203 5.037 RESID 51 (D): HA 5.270 5.270 4.259 1.011 RESID 51 (D): C 173.530 173.530 174.084 -0.554 RESID 51 (D): CA 55.000 55.000 52.847 2.152 RESID 51 (D): CB 44.300 44.300 42.398 1.902 RESID 51 (D): H 8.560 8.560 8.371 0.189 RESID 52 (D): N 125.700 125.700 123.712 1.988 RESID 52 (D): HA 4.510 4.510 4.469 0.041 RESID 52 (D): C 175.090 175.090 175.886 -0.796 RESID 52 (D): CA 54.850 54.850 54.210 0.640 RESID 52 (D): CB 42.100 42.100 42.163 -0.063 RESID 52 (D): H 9.210 9.210 7.279 1.931 RESID 53 (G): N 113.640 113.640 112.030 1.610 RESID 53 (G): C 173.950 173.950 174.604 -0.654 RESID 53 (G): CA 46.600 46.600 45.834 0.766 RESID 53 (G): H 8.660 8.660 8.441 0.219 RESID 54 (F): N 116.490 116.490 120.186 -3.696 RESID 54 (F): HA 4.480 4.480 4.644 -0.164 RESID 54 (F): C 174.240 174.240 176.393 -2.153 RESID 54 (F): CA 58.200 58.200 56.223 1.977 RESID 54 (F): CB 42.900 42.900 39.385 3.515 RESID 54 (F): H 6.780 6.780 8.091 -1.311 RESID 55 (S): N 118.160 118.160 118.906 -0.746 RESID 55 (S): HA 4.190 4.190 4.608 -0.418 RESID 55 (S): C 175.490 175.490 175.157 0.333 RESID 55 (S): CA 59.000 59.000 58.606 0.394 RESID 55 (S): CB 63.600 63.600 64.166 -0.566 RESID 55 (S): H 8.620 8.620 8.565 0.055 RESID 56 (G): N 113.640 113.640 110.901 2.739 RESID 56 (G): CA 45.800 45.800 45.062 0.738 RESID 56 (G): H 8.990 8.990 8.767 0.223 RESID 57 (V): N 118.020 118.020 115.471 2.549 RESID 57 (V): HA 3.620 3.620 4.084 -0.464 RESID 57 (V): C 173.800 173.800 175.173 -1.373 RESID 57 (V): CA 64.550 64.550 61.889 2.660 RESID 57 (V): CB 32.610 32.610 32.370 0.240 RESID 57 (V): H 8.250 8.250 7.686 0.564 RESID 58 (N): N 112.780 112.780 115.872 -3.092 RESID 58 (N): HA 4.480 4.480 4.295 0.185 RESID 58 (N): C 174.310 174.310 174.300 0.010 RESID 58 (N): CA 52.520 52.520 52.651 -0.131 RESID 58 (N): CB 41.900 41.900 38.157 3.744 RESID 58 (N): H 6.830 6.830 7.412 -0.582 RESID 59 (F): N 118.570 118.570 120.610 -2.040 RESID 59 (F): HA 3.940 3.940 3.201 0.739 RESID 59 (F): C 175.310 175.310 175.248 0.062 RESID 59 (F): CA 59.300 59.300 58.912 0.388 RESID 59 (F): CB 38.600 38.600 37.710 0.890 RESID 59 (F): H 8.950 8.950 7.972 0.978 RESID 60 (N): N 124.690 124.690 115.288 9.402 RESID 60 (N): HA 4.730 4.730 4.112 0.618 RESID 60 (N): C 172.860 172.860 173.132 -0.272 RESID 60 (N): CA 53.000 53.000 53.376 -0.376 RESID 60 (N): CB 37.100 37.100 37.770 -0.670 RESID 60 (N): H 8.620 8.620 7.369 1.251 RESID 61 (R): N 119.260 119.260 119.058 0.202 RESID 61 (R): HA 4.400 4.400 4.589 -0.189 RESID 61 (R): CA 50.590 50.590 53.580 -2.990 RESID 61 (R): CB 32.060 32.060 30.095 1.966 RESID 61 (R): H 7.440 7.440 7.735 -0.295 RESID 62 (P): HA 4.150 4.150 4.406 -0.256 RESID 62 (P): C 179.790 179.790 178.685 1.105 RESID 62 (P): CA 66.200 66.200 66.087 0.113 RESID 62 (P): CB 32.900 32.900 32.099 0.801 RESID 63 (G): N 117.020 117.020 107.144 9.876 RESID 63 (G): C 176.580 176.580 176.475 0.105 RESID 63 (G): CA 47.700 47.700 47.391 0.309 RESID 63 (G): H 10.740 10.740 8.951 1.789 RESID 64 (F): N 125.390 125.390 122.822 2.568 RESID 64 (F): HA 3.560 3.560 4.111 -0.551 RESID 64 (F): C 176.330 176.330 176.673 -0.343 RESID 64 (F): CA 63.300 63.300 59.784 3.516 RESID 64 (F): CB 40.600 40.600 38.794 1.806 RESID 64 (F): H 9.180 9.180 7.987 1.193 RESID 65 (Q): N 115.560 115.560 118.336 -2.776 RESID 65 (Q): HA 3.690 3.690 4.003 -0.313 RESID 65 (Q): C 179.240 179.240 178.697 0.543 RESID 65 (Q): CA 60.100 60.100 59.225 0.875 RESID 65 (Q): CB 28.400 28.400 28.278 0.122 RESID 65 (Q): H 8.480 8.480 9.057 -0.577 RESID 66 (S): N 116.700 116.700 115.888 0.812 RESID 66 (S): HA 4.080 4.080 4.275 -0.195 RESID 66 (S): C 175.920 175.920 176.233 -0.313 RESID 66 (S): CA 62.930 62.930 61.786 1.144 RESID 66 (S): CB 63.880 63.880 63.331 0.548 RESID 66 (S): H 8.010 8.010 7.618 0.392 RESID 67 (L): N 124.100 124.100 122.563 1.537 RESID 67 (L): HA 2.820 2.820 2.538 0.282 RESID 67 (L): C 177.790 177.790 178.158 -0.368 RESID 67 (L): CA 58.400 58.400 57.142 1.258 RESID 67 (L): CB 41.100 41.100 40.621 0.479 RESID 67 (L): H 7.830 7.830 7.530 0.300 RESID 68 (I): N 118.610 118.610 119.113 -0.503 RESID 68 (I): HA 3.240 3.240 3.507 -0.267 RESID 68 (I): C 177.730 177.730 177.379 0.351 RESID 68 (I): CA 62.100 62.100 63.496 -1.396 RESID 68 (I): CB 35.100 35.100 37.336 -2.236 RESID 68 (I): H 8.030 8.030 8.347 -0.317 RESID 69 (K): N 120.680 120.680 120.360 0.320 RESID 69 (K): HA 3.900 3.900 4.036 -0.136 RESID 69 (K): C 180.050 180.050 179.009 1.041 RESID 69 (K): CA 60.800 60.800 59.897 0.903 RESID 69 (K): CB 32.600 32.600 31.999 0.601 RESID 69 (K): H 7.500 7.500 7.974 -0.474 RESID 70 (E): N 118.700 118.700 118.228 0.472 RESID 70 (E): HA 4.060 4.060 4.150 -0.090 RESID 70 (E): C 178.860 178.860 178.971 -0.111 RESID 70 (E): CA 59.500 59.500 58.671 0.829 RESID 70 (E): CB 29.700 29.700 29.203 0.497 RESID 70 (E): H 7.300 7.300 7.670 -0.370 RESID 71 (V): N 121.570 121.570 119.293 2.277 RESID 71 (V): HA 3.480 3.480 3.502 -0.022 RESID 71 (V): C 180.380 180.380 178.444 1.936 RESID 71 (V): CA 66.100 66.100 66.588 -0.488 RESID 71 (V): CB 32.200 32.200 31.113 1.087 RESID 71 (V): H 8.380 8.380 7.486 0.894 RESID 72 (E): N 120.090 120.090 120.639 -0.549 RESID 72 (E): HA 3.560 3.560 3.987 -0.427 RESID 72 (E): C 177.470 177.470 178.383 -0.913 RESID 72 (E): CA 60.800 60.800 59.155 1.645 RESID 72 (E): CB 30.440 30.440 28.899 1.541 RESID 72 (E): H 9.010 9.010 8.680 0.330 RESID 73 (A): N 118.560 118.560 120.973 -2.413 RESID 73 (A): HA 4.120 4.120 4.236 -0.116 RESID 73 (A): C 177.350 177.350 178.305 -0.955 RESID 73 (A): CA 53.400 53.400 52.412 0.988 RESID 73 (A): CB 20.000 20.000 19.317 0.683 RESID 73 (A): H 7.320 7.320 7.686 -0.366 RESID 74 (G): N 105.060 105.060 105.650 -0.590 RESID 74 (G): C 176.280 176.280 174.064 2.216 RESID 74 (G): CA 46.500 46.500 44.950 1.550 RESID 74 (G): H 7.690 7.690 7.681 0.009 RESID 75 (N): N 115.690 115.690 117.268 -1.578 RESID 75 (N): HA 4.700 4.700 4.822 -0.122 RESID 75 (N): C 174.100 174.100 176.025 -1.925 RESID 75 (N): CA 54.400 54.400 53.437 0.964 RESID 75 (N): CB 40.600 40.600 40.164 0.435 RESID 75 (N): H 7.710 7.710 8.512 -0.802 RESID 76 (V): N 120.710 120.710 123.854 -3.144 RESID 76 (V): HA 3.950 3.950 3.989 -0.039 RESID 76 (V): C 173.190 173.190 175.571 -2.381 RESID 76 (V): CA 62.700 62.700 63.331 -0.631 RESID 76 (V): CB 34.200 34.200 30.832 3.368 RESID 76 (V): H 8.150 8.150 7.152 0.998 RESID 77 (E): N 127.930 127.930 126.016 1.914 RESID 77 (E): HA 4.320 4.320 4.379 -0.059 RESID 77 (E): C 175.850 175.850 176.116 -0.266 RESID 77 (E): CA 58.600 58.600 56.757 1.843 RESID 77 (E): CB 32.100 32.100 30.612 1.488 RESID 77 (E): H 9.040 9.040 9.121 -0.081 RESID 78 (T): N 115.080 115.080 113.279 1.801 RESID 78 (T): HA 5.010 5.010 4.664 0.346 RESID 78 (T): C 170.340 170.340 172.020 -1.680 RESID 78 (T): CA 61.500 61.500 61.534 -0.034 RESID 78 (T): CB 72.100 72.100 72.024 0.076 RESID 78 (T): H 7.150 7.150 7.353 -0.203 RESID 79 (L): N 130.190 130.190 124.800 5.390 RESID 79 (L): HA 5.110 5.110 4.879 0.231 RESID 79 (L): C 172.640 172.640 174.070 -1.430 RESID 79 (L): CA 54.200 54.200 53.160 1.040 RESID 79 (L): CB 46.300 46.300 44.657 1.643 RESID 79 (L): H 8.810 8.810 8.470 0.340 RESID 80 (I): N 125.290 125.290 127.285 -1.995 RESID 80 (I): HA 4.890 4.890 4.070 0.820 RESID 80 (I): C 174.260 174.260 174.040 0.220 RESID 80 (I): CA 60.500 60.500 60.016 0.484 RESID 80 (I): CB 40.600 40.600 39.112 1.488 RESID 80 (I): H 8.760 8.760 9.213 -0.453 RESID 81 (V): N 114.530 114.530 126.584 -12.054 RESID 81 (V): HA 4.910 4.910 4.829 0.081 RESID 81 (V): C 175.310 175.310 176.399 -1.089 RESID 81 (V): CA 59.100 59.100 60.112 -1.012 RESID 81 (V): CB 37.600 37.600 35.483 2.117 RESID 81 (V): H 8.030 8.030 8.906 -0.876 RESID 82 (K): N 122.730 122.730 123.695 -0.965 RESID 82 (K): HA 3.650 3.650 3.983 -0.333 RESID 82 (K): C 174.470 174.470 175.207 -0.737 RESID 82 (K): CA 61.500 61.500 59.451 2.049 RESID 82 (K): CB 34.300 34.300 32.778 1.522 RESID 82 (K): H 9.540 9.540 8.934 0.606 RESID 83 (D): N 108.020 108.020 111.125 -3.105 RESID 83 (D): HA 4.560 4.560 4.721 -0.161 RESID 83 (D): C 175.310 175.310 176.979 -1.669 RESID 83 (D): CA 53.800 53.800 53.209 0.591 RESID 83 (D): CB 44.400 44.400 42.573 1.827 RESID 83 (D): H 7.080 7.080 7.737 -0.657 RESID 84 (M): N 120.990 120.990 119.528 1.462 RESID 84 (M): HA 4.190 4.190 4.376 -0.186 RESID 84 (M): C 177.910 177.910 177.822 0.088 RESID 84 (M): CA 59.000 59.000 57.902 1.098 RESID 84 (M): CB 32.460 32.460 31.863 0.597 RESID 84 (M): H 9.290 9.290 8.722 0.568 RESID 85 (S): N 113.930 113.930 115.125 -1.195 RESID 85 (S): HA 4.310 4.310 4.223 0.087 RESID 85 (S): C 177.010 177.010 176.958 0.052 RESID 85 (S): CA 61.700 61.700 60.667 1.033 RESID 85 (S): CB 63.900 63.900 62.801 1.099 RESID 85 (S): H 8.520 8.520 8.042 0.478 RESID 86 (R): N 120.920 120.920 122.690 -1.770 RESID 86 (R): HA 3.720 3.720 4.092 -0.372 RESID 86 (R): C 179.510 179.510 178.324 1.186 RESID 86 (R): CA 59.360 59.360 59.060 0.300 RESID 86 (R): CB 33.580 33.580 30.207 3.373 RESID 86 (R): H 7.990 7.990 7.817 0.173 RESID 87 (L): N 117.290 117.290 115.554 1.736 RESID 87 (L): HA 3.910 3.910 3.977 -0.067 RESID 87 (L): C 177.080 177.080 176.543 0.537 RESID 87 (L): CA 59.100 59.100 55.983 3.117 RESID 87 (L): CB 43.700 43.700 42.686 1.014 RESID 87 (L): H 7.400 7.400 8.249 -0.849 RESID 88 (G): N 102.420 102.420 104.711 -2.291 RESID 88 (G): C 169.840 169.840 173.541 -3.701 RESID 88 (G): CA 46.200 46.200 44.413 1.787 RESID 88 (G): H 7.430 7.430 7.410 0.020 RESID 89 (R): N 115.910 115.910 119.041 -3.131 RESID 89 (R): HA 4.040 4.040 4.221 -0.181 RESID 89 (R): C 177.540 177.540 176.473 1.067 RESID 89 (R): CA 57.000 57.000 57.017 -0.018 RESID 89 (R): CB 32.610 32.610 30.362 2.248 RESID 89 (R): H 7.160 7.160 8.567 -1.407 RESID 90 (N): N 117.420 117.420 120.475 -3.055 RESID 90 (N): HA 4.620 4.620 4.687 -0.067 RESID 90 (N): C 175.420 175.420 175.292 0.128 RESID 90 (N): CA 53.350 53.350 52.919 0.431 RESID 90 (N): CB 39.460 39.460 36.790 2.670 RESID 90 (N): H 7.930 7.930 8.458 -0.528 RESID 91 (Y): N 126.420 126.420 124.597 1.823 RESID 91 (Y): HA 3.990 3.990 4.185 -0.195 RESID 91 (Y): C 177.470 177.470 176.824 0.646 RESID 91 (Y): CA 61.970 61.970 61.493 0.477 RESID 91 (Y): CB 38.290 38.290 38.523 -0.233 RESID 91 (Y): H 8.590 8.590 8.389 0.201 RESID 92 (L): N 121.090 121.090 119.815 1.275 RESID 92 (L): HA 3.840 3.840 3.945 -0.105 RESID 92 (L): C 179.580 179.580 178.725 0.855 RESID 92 (L): CA 58.500 58.500 58.576 -0.076 RESID 92 (L): CB 42.200 42.200 41.223 0.977 RESID 92 (L): H 7.860 7.860 8.158 -0.298 RESID 93 (Q): N 117.490 117.490 118.219 -0.729 RESID 93 (Q): HA 3.940 3.940 3.895 0.045 RESID 93 (Q): C 178.630 178.630 178.763 -0.133 RESID 93 (Q): CA 58.800 58.800 58.248 0.552 RESID 93 (Q): CB 30.100 30.100 28.167 1.933 RESID 93 (Q): H 7.350 7.350 7.695 -0.345 RESID 94 (V): N 118.580 118.580 119.228 -0.648 RESID 94 (V): HA 3.520 3.520 4.029 -0.509 RESID 94 (V): C 177.420 177.420 178.074 -0.654 RESID 94 (V): CA 67.500 67.500 66.127 1.373 RESID 94 (V): CB 32.800 32.800 30.799 2.001 RESID 94 (V): H 8.230 8.230 8.488 -0.258 RESID 95 (G): N 106.450 106.450 107.519 -1.069 RESID 95 (G): C 174.810 174.810 175.530 -0.720 RESID 95 (G): CA 46.800 46.800 46.675 0.125 RESID 95 (G): H 7.760 7.760 7.807 -0.047 RESID 96 (F): N 120.590 120.590 123.211 -2.621 RESID 96 (F): HA 3.790 3.790 3.858 -0.068 RESID 96 (F): C 176.780 176.780 176.558 0.222 RESID 96 (F): CA 62.100 62.100 60.883 1.218 RESID 96 (F): CB 39.300 39.300 38.675 0.625 RESID 96 (F): H 7.000 7.000 7.736 -0.736 RESID 97 (Y): N 116.700 116.700 116.750 -0.050 RESID 97 (Y): HA 2.930 2.930 3.868 -0.938 RESID 97 (Y): C 175.500 175.500 177.578 -2.078 RESID 97 (Y): CA 62.700 62.700 61.797 0.903 RESID 97 (Y): CB 37.800 37.800 37.235 0.565 RESID 97 (Y): H 7.030 7.030 7.901 -0.871 RESID 98 (T): N 104.710 104.710 109.269 -4.559 RESID 98 (T): HA 3.390 3.390 3.440 -0.050 RESID 98 (T): C 176.830 176.830 175.871 0.959 RESID 98 (T): CA 65.200 65.200 64.741 0.459 RESID 98 (T): CB 68.800 68.800 68.635 0.165 RESID 98 (T): H 7.540 7.540 7.204 0.336 RESID 99 (E): N 116.670 116.670 119.371 -2.701 RESID 99 (E): HA 4.210 4.210 4.249 -0.039 RESID 99 (E): C 176.820 176.820 177.337 -0.517 RESID 99 (E): CA 57.200 57.200 57.993 -0.793 RESID 99 (E): CB 30.700 30.700 30.056 0.644 RESID 99 (E): H 8.390 8.390 8.257 0.133 RESID 100 (V): N 117.330 117.330 117.843 -0.513 RESID 100 (V): HA 3.820 3.820 3.951 -0.131 RESID 100 (V): C 176.200 176.200 176.662 -0.462 RESID 100 (V): CA 65.000 65.000 63.531 1.470 RESID 100 (V): CB 32.700 32.700 32.686 0.014 RESID 100 (V): H 6.590 6.590 7.402 -0.812 RESID 101 (L): N 120.390 120.390 121.256 -0.866 RESID 101 (L): HA 3.620 3.620 3.952 -0.332 RESID 101 (L): C 177.510 177.510 179.448 -1.938 RESID 101 (L): CA 59.700 59.700 58.015 1.685 RESID 101 (L): CB 43.110 43.110 41.451 1.659 RESID 101 (L): H 7.180 7.180 7.746 -0.566 RESID 102 (F): N 114.030 114.030 117.703 -3.673 RESID 102 (F): HA 4.350 4.350 4.469 -0.119 RESID 102 (F): CA 59.610 59.610 60.534 -0.924 RESID 102 (F): CB 33.770 33.770 35.301 -1.531 RESID 102 (F): H 8.660 8.660 9.153 -0.493 RESID 103 (P): HA 4.230 4.230 4.122 0.108 RESID 103 (P): C 180.710 180.710 178.955 1.755 RESID 103 (P): CA 66.800 66.800 66.146 0.654 RESID 103 (P): CB 31.660 31.660 31.130 0.530 RESID 104 (Q): N 117.110 117.110 116.721 0.389 RESID 104 (Q): HA 3.880 3.880 4.050 -0.170 RESID 104 (Q): C 177.700 177.700 177.208 0.492 RESID 104 (Q): CA 59.700 59.700 58.224 1.476 RESID 104 (Q): CB 29.400 29.400 28.387 1.013 RESID 104 (Q): H 7.290 7.290 8.007 -0.717 RESID 105 (K): N 115.380 115.380 114.277 1.103 RESID 105 (K): HA 4.320 4.320 4.537 -0.217 RESID 105 (K): C 174.880 174.880 175.566 -0.686 RESID 105 (K): CA 53.800 53.800 54.486 -0.686 RESID 105 (K): CB 31.700 31.700 32.636 -0.936 RESID 105 (K): H 7.650 7.650 7.839 -0.189 RESID 106 (N): N 116.100 116.100 117.993 -1.893 RESID 106 (N): HA 4.140 4.140 4.329 -0.189 RESID 106 (N): C 173.400 173.400 173.258 0.142 RESID 106 (N): CA 55.200 55.200 53.908 1.292 RESID 106 (N): CB 37.800 37.800 38.443 -0.643 RESID 106 (N): H 7.730 7.730 8.053 -0.323 RESID 107 (V): N 119.060 119.060 122.073 -3.013 RESID 107 (V): HA 3.730 3.730 4.437 -0.707 RESID 107 (V): C 175.280 175.280 175.768 -0.488 RESID 107 (V): CA 62.100 62.100 60.295 1.805 RESID 107 (V): CB 34.200 34.200 34.011 0.189 RESID 107 (V): H 7.970 7.970 8.363 -0.393 RESID 108 (R): N 129.920 129.920 127.842 2.078 RESID 108 (R): HA 4.170 4.170 4.691 -0.521 RESID 108 (R): C 173.020 173.020 174.781 -1.761 RESID 108 (R): CA 56.690 56.690 53.870 2.820 RESID 108 (R): CB 31.100 31.100 30.287 0.813 RESID 108 (R): H 8.230 8.230 8.173 0.057 RESID 109 (F): N 129.390 129.390 125.250 4.140 RESID 109 (F): HA 5.110 5.110 4.893 0.217 RESID 109 (F): CA 57.130 57.130 58.463 -1.333 RESID 109 (F): CB 42.890 42.890 40.744 2.146 RESID 109 (F): H 8.550 8.550 8.829 -0.279 RESID 110 (L): N 130.220 130.220 126.651 3.569 RESID 110 (L): HA 4.090 4.090 4.827 -0.737 RESID 110 (L): C 172.360 172.360 173.893 -1.533 RESID 110 (L): CA 54.610 54.610 53.748 0.862 RESID 110 (L): CB 46.700 46.700 45.580 1.120 RESID 110 (L): H 8.290 8.290 8.875 -0.585 RESID 111 (A): N 123.890 123.890 130.109 -6.219 RESID 111 (A): HA 4.580 4.580 5.038 -0.458 RESID 111 (A): C 177.470 177.470 177.538 -0.068 RESID 111 (A): CA 49.800 49.800 50.905 -1.105 RESID 111 (A): CB 20.000 20.000 20.133 -0.133 RESID 111 (A): H 7.590 7.590 8.567 -0.977 RESID 112 (I): N 121.690 121.690 125.290 -3.600 RESID 112 (I): HA 3.140 3.140 3.747 -0.607 RESID 112 (I): C 177.350 177.350 177.715 -0.365 RESID 112 (I): CA 66.300 66.300 65.137 1.163 RESID 112 (I): CB 39.040 39.040 38.553 0.487 RESID 112 (I): H 7.700 7.700 8.255 -0.555 RESID 113 (N): N 116.220 116.220 118.521 -2.301 RESID 113 (N): HA 4.740 4.740 4.666 0.074 RESID 113 (N): C 175.110 175.110 174.104 1.006 RESID 113 (N): CA 53.610 53.610 53.772 -0.162 RESID 113 (N): CB 39.660 39.660 37.867 1.793 RESID 113 (N): H 8.350 8.350 8.430 -0.080 RESID 114 (N): N 118.560 118.560 116.582 1.978 RESID 114 (N): HA 4.600 4.600 4.677 -0.077 RESID 114 (N): C 174.870 174.870 173.324 1.546 RESID 114 (N): CA 54.340 54.340 52.946 1.395 RESID 114 (N): CB 40.600 40.600 40.090 0.510 RESID 114 (N): H 8.110 8.110 7.692 0.418 RESID 115 (S): N 114.600 114.600 116.762 -2.162 RESID 115 (S): HA 4.320 4.320 4.694 -0.374 RESID 115 (S): C 174.120 174.120 174.827 -0.707 RESID 115 (S): CA 59.260 59.260 58.386 0.873 RESID 115 (S): CB 64.200 64.200 63.565 0.635 RESID 115 (S): H 8.010 8.010 8.633 -0.624 RESID 116 (I): N 121.020 121.020 126.275 -5.255 RESID 116 (I): HA 4.020 4.020 3.956 0.064 RESID 116 (I): C 175.590 175.590 176.172 -0.582 RESID 116 (I): CA 62.190 62.190 63.071 -0.881 RESID 116 (I): CB 39.900 39.900 38.354 1.546 RESID 116 (I): H 7.920 7.920 8.850 -0.929 RESID 117 (D): N 124.190 124.190 118.114 6.076 RESID 117 (D): HA 4.590 4.590 4.770 -0.180 RESID 117 (D): C 174.870 174.870 174.746 0.124 RESID 117 (D): CA 54.780 54.780 53.810 0.970 RESID 117 (D): CB 42.490 42.490 40.819 1.671 RESID 117 (D): H 8.160 8.160 8.112 0.048 RESID 118 (S): N 116.920 116.920 115.262 1.658 RESID 118 (S): HA 4.250 4.250 4.645 -0.395 RESID 118 (S): C 174.260 174.260 173.959 0.301 RESID 118 (S): CA 59.770 59.770 58.319 1.451 RESID 118 (S): CB 64.500 64.500 64.311 0.189 RESID 118 (S): H 8.220 8.220 8.139 0.081 RESID 119 (N): N 120.830 120.830 121.011 -0.181 RESID 119 (N): HA 4.580 4.580 4.729 -0.148 RESID 119 (N): C 174.120 174.120 174.495 -0.375 RESID 119 (N): CA 54.200 54.200 53.395 0.805 RESID 119 (N): CB 39.700 39.700 39.231 0.469 RESID 119 (N): H 8.330 8.330 8.757 -0.427 N HA C CA CB H RESID 3 (R): 1.135 -0.483 0.678 1.399 0.800 0.407 RESID 4 (T): -0.539 -0.138 0.110 0.514 0.795 -0.110 RESID 5 (S): -0.972 -0.452 0.293 1.388 0.778 -0.220 RESID 6 (R): -4.285 -0.202 1.269 1.922 2.579 -0.474 RESID 7 (I): 2.702 0.042 2.836 1.986 0.652 -0.174 RESID 8 (T): 3.529 -0.016 -0.726 0.845 -1.359 0.094 RESID 9 (A): 0.703 -0.181 -0.762 0.750 2.423 0.066 RESID 10 (L): -3.658 -0.230 -0.201 0.175 -2.570 -0.238 RESID 11 (Y): -5.387 0.215 0.857 1.430 -0.214 -0.680 RESID 12 (E): -4.608 -0.160 -1.055 0.951 -3.395 -0.718 RESID 13 (R): -3.024 0.254 1.072 0.454 2.326 -1.121 RESID 14 (L): 4.045 -0.402 -1.856 2.378 3.280 -0.645 RESID 15 (S): -0.004 -0.149 0.439 1.372 0.714 -0.008 RESID 16 (R): -4.317 -0.393 0.465 2.976 0.797 0.168 RESID 17 (D): -3.164 -0.355 -0.203 -0.583 -1.194 0.452 RESID 18 (D): -0.677 -0.331 -0.675 1.553 0.851 -0.199 RESID 19 (D): -0.882 -0.130 -1.692 0.513 0.457 -0.654 RESID 20 (L): 2.662 -0.020 0.540 -0.243 1.330 0.492 RESID 21 (T): 2.372 -0.314 1.362 0.621 0.166 -0.034 RESID 22 (G): -4.940 ----- 0.798 0.363 ----- 0.260 RESID 23 (E): -0.461 -0.175 1.685 0.491 0.992 -0.122 RESID 24 (S): 4.699 -0.350 -0.130 3.155 0.314 0.409 RESID 25 (N): -1.278 -0.136 0.788 -0.001 1.077 -0.364 RESID 26 (S): 0.698 -0.533 0.980 0.832 -1.253 -0.125 RESID 27 (I): -1.132 -0.272 -0.447 -1.173 -0.832 0.170 RESID 28 (T): 0.178 -0.404 -0.299 0.704 0.751 -0.345 RESID 29 (N): 1.971 -0.098 -2.536 0.933 0.270 -0.528 RESID 30 (Q): 2.931 -0.157 ----- 2.552 3.844 0.470 RESID 31 (K): -2.678 -0.487 -0.911 1.660 1.414 0.217 RESID 32 (K): -1.673 -0.205 -1.018 0.466 1.121 -0.245 RESID 33 (Y): -1.025 -0.013 1.209 -0.129 1.893 0.482 RESID 34 (L): -0.429 -0.092 -0.954 1.658 2.386 0.189 RESID 35 (E): -0.131 -0.381 -0.465 1.196 0.930 0.144 RESID 36 (D): 0.790 -0.164 ----- 0.937 0.570 -0.042 RESID 37 (Y): -0.823 -0.571 1.478 1.923 1.156 0.170 RESID 38 (A): 1.030 -0.331 -0.929 0.571 0.561 -0.223 RESID 39 (R): 0.208 -0.152 2.207 1.937 0.538 -0.016 RESID 40 (R): 0.368 -0.213 -0.822 1.302 1.107 0.284 RESID 41 (N): -2.198 -0.162 -1.778 0.489 0.552 -1.004 RESID 42 (G): -1.341 ----- 0.746 2.658 ----- -0.567 RESID 43 (F): -0.325 -0.344 -0.452 1.799 -1.035 -0.422 RESID 44 (E): -2.035 -0.124 -0.093 0.867 2.256 -0.128 RESID 45 (N): 3.022 -0.190 0.492 -0.032 0.677 -0.015 RESID 46 (I): -1.328 0.589 1.835 -0.097 3.708 -0.291 RESID 47 (R): -1.771 -0.094 -0.887 1.400 3.733 0.491 RESID 48 (H): -1.481 0.357 0.473 2.053 2.503 -0.168 RESID 49 (F): -2.520 -0.317 -1.201 1.872 3.799 -0.247 RESID 50 (T): -0.390 0.357 -1.151 0.190 2.052 0.060 RESID 51 (D): 5.037 1.011 -0.554 2.152 1.902 0.189 RESID 52 (D): 1.988 0.041 -0.796 0.640 -0.063 1.931 RESID 53 (G): 1.610 ----- -0.654 0.766 ----- 0.219 RESID 54 (F): -3.696 -0.164 -2.153 1.977 3.515 -1.311 RESID 55 (S): -0.746 -0.418 0.333 0.394 -0.566 0.055 RESID 56 (G): 2.739 ----- ----- 0.738 ----- 0.223 RESID 57 (V): 2.549 -0.464 -1.373 2.660 0.240 0.564 RESID 58 (N): -3.092 0.185 0.010 -0.131 3.744 -0.582 RESID 59 (F): -2.040 0.739 0.062 0.388 0.890 0.978 RESID 60 (N): 9.402 0.618 -0.272 -0.376 -0.670 1.251 RESID 61 (R): 0.202 -0.189 ----- -2.990 1.966 -0.295 RESID 62 (P): ----- -0.256 1.105 0.113 0.801 ----- RESID 63 (G): 9.876 ----- 0.105 0.309 ----- 1.789 RESID 64 (F): 2.568 -0.551 -0.343 3.516 1.806 1.193 RESID 65 (Q): -2.776 -0.313 0.543 0.875 0.122 -0.577 RESID 66 (S): 0.812 -0.195 -0.313 1.144 0.548 0.392 RESID 67 (L): 1.537 0.282 -0.368 1.258 0.479 0.300 RESID 68 (I): -0.503 -0.267 0.351 -1.396 -2.236 -0.317 RESID 69 (K): 0.320 -0.136 1.041 0.903 0.601 -0.474 RESID 70 (E): 0.472 -0.090 -0.111 0.829 0.497 -0.370 RESID 71 (V): 2.277 -0.022 1.936 -0.488 1.087 0.894 RESID 72 (E): -0.549 -0.427 -0.913 1.645 1.541 0.330 RESID 73 (A): -2.413 -0.116 -0.955 0.988 0.683 -0.366 RESID 74 (G): -0.590 ----- 2.216 1.550 ----- 0.009 RESID 75 (N): -1.578 -0.122 -1.925 0.964 0.435 -0.802 RESID 76 (V): -3.144 -0.039 -2.381 -0.631 3.368 0.998 RESID 77 (E): 1.914 -0.059 -0.266 1.843 1.488 -0.081 RESID 78 (T): 1.801 0.346 -1.680 -0.034 0.076 -0.203 RESID 79 (L): 5.390 0.231 -1.430 1.040 1.643 0.340 RESID 80 (I): -1.995 0.820 0.220 0.484 1.488 -0.453 RESID 81 (V): -12.054 0.081 -1.089 -1.012 2.117 -0.876 RESID 82 (K): -0.965 -0.333 -0.737 2.049 1.522 0.606 RESID 83 (D): -3.105 -0.161 -1.669 0.591 1.827 -0.657 RESID 84 (M): 1.462 -0.186 0.088 1.098 0.597 0.568 RESID 85 (S): -1.195 0.087 0.052 1.033 1.099 0.478 RESID 86 (R): -1.770 -0.372 1.186 0.300 3.373 0.173 RESID 87 (L): 1.736 -0.067 0.537 3.117 1.014 -0.849 RESID 88 (G): -2.291 ----- -3.701 1.787 ----- 0.020 RESID 89 (R): -3.131 -0.181 1.067 -0.018 2.248 -1.407 RESID 90 (N): -3.055 -0.067 0.128 0.431 2.670 -0.528 RESID 91 (Y): 1.823 -0.195 0.646 0.477 -0.233 0.201 RESID 92 (L): 1.275 -0.105 0.855 -0.076 0.977 -0.298 RESID 93 (Q): -0.729 0.045 -0.133 0.552 1.933 -0.345 RESID 94 (V): -0.648 -0.509 -0.654 1.373 2.001 -0.258 RESID 95 (G): -1.069 ----- -0.720 0.125 ----- -0.047 RESID 96 (F): -2.621 -0.068 0.222 1.218 0.625 -0.736 RESID 97 (Y): -0.050 -0.938 -2.078 0.903 0.565 -0.871 RESID 98 (T): -4.559 -0.050 0.959 0.459 0.165 0.336 RESID 99 (E): -2.701 -0.039 -0.517 -0.793 0.644 0.133 RESID 100 (V): -0.513 -0.131 -0.462 1.470 0.014 -0.812 RESID 101 (L): -0.866 -0.332 -1.938 1.685 1.659 -0.566 RESID 102 (F): -3.673 -0.119 ----- -0.924 -1.531 -0.493 RESID 103 (P): ----- 0.108 1.755 0.654 0.530 ----- RESID 104 (Q): 0.389 -0.170 0.492 1.476 1.013 -0.717 RESID 105 (K): 1.103 -0.217 -0.686 -0.686 -0.936 -0.189 RESID 106 (N): -1.893 -0.189 0.142 1.292 -0.643 -0.323 RESID 107 (V): -3.013 -0.707 -0.488 1.805 0.189 -0.393 RESID 108 (R): 2.078 -0.521 -1.761 2.820 0.813 0.057 RESID 109 (F): 4.140 0.217 ----- -1.333 2.146 -0.279 RESID 110 (L): 3.569 -0.737 -1.533 0.862 1.120 -0.585 RESID 111 (A): -6.219 -0.458 -0.068 -1.105 -0.133 -0.977 RESID 112 (I): -3.600 -0.607 -0.365 1.163 0.487 -0.555 RESID 113 (N): -2.301 0.074 1.006 -0.162 1.793 -0.080 RESID 114 (N): 1.978 -0.077 1.546 1.395 0.510 0.418 RESID 115 (S): -2.162 -0.374 -0.707 0.873 0.635 -0.624 RESID 116 (I): -5.255 0.064 -0.582 -0.881 1.546 -0.929 RESID 117 (D): 6.076 -0.180 0.124 0.970 1.671 0.048 RESID 118 (S): 1.658 -0.395 0.301 1.451 0.189 0.081 RESID 119 (N): -0.181 -0.148 -0.375 0.805 0.469 -0.427 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 115 Average Difference: 0.360 +/- 3.016 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 126 Average Difference: 0.128 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 112 Average Difference: 0.152 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 118 Average Difference: -0.851 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.628 ppm Count: 110 Average Difference: -0.956 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 115 Average Difference: 0.095 +/- 0.565 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.320 4.320 4.148 0.172 RESID 2 (S): C 174.400 174.400 174.664 -0.264 RESID 2 (S): CA 59.200 59.200 58.150 1.050 RESID 2 (S): CB 64.800 64.800 63.626 1.175 RESID 3 (R): N 123.220 123.220 120.782 2.438 RESID 3 (R): HA 4.230 4.230 4.133 0.097 RESID 3 (R): C 176.320 176.320 174.575 1.745 RESID 3 (R): CA 57.300 57.300 57.105 0.195 RESID 3 (R): CB 31.600 31.600 28.984 2.616 RESID 3 (R): H 8.590 8.590 8.665 -0.075 RESID 4 (T): N 114.540 114.540 110.534 4.006 RESID 4 (T): HA 4.270 4.270 4.541 -0.271 RESID 4 (T): C 173.880 173.880 173.875 0.005 RESID 4 (T): CA 62.200 62.200 61.485 0.715 RESID 4 (T): CB 70.700 70.700 70.165 0.535 RESID 4 (T): H 8.090 8.090 7.741 0.349 RESID 5 (S): N 117.410 117.410 120.489 -3.079 RESID 5 (S): HA 4.320 4.320 4.701 -0.381 RESID 5 (S): C 174.020 174.020 174.724 -0.704 RESID 5 (S): CA 58.900 58.900 58.026 0.875 RESID 5 (S): CB 64.700 64.700 64.069 0.631 RESID 5 (S): H 8.100 8.100 8.408 -0.308 RESID 6 (R): N 122.330 122.330 124.921 -2.591 RESID 6 (R): HA 4.290 4.290 4.285 0.005 RESID 6 (R): C 176.850 176.850 175.650 1.200 RESID 6 (R): CA 57.400 57.400 56.055 1.345 RESID 6 (R): CB 33.400 33.400 30.773 2.627 RESID 6 (R): H 8.100 8.100 8.230 -0.130 RESID 7 (I): N 115.270 115.270 113.118 2.152 RESID 7 (I): HA 4.570 4.570 4.550 0.020 RESID 7 (I): C 177.060 177.060 173.968 3.092 RESID 7 (I): CA 62.230 62.230 60.388 1.842 RESID 7 (I): CB 42.180 42.180 41.632 0.548 RESID 7 (I): H 8.550 8.550 8.741 -0.191 RESID 8 (T): N 120.840 120.840 118.160 2.680 RESID 8 (T): HA 4.420 4.420 4.568 -0.148 RESID 8 (T): C 172.530 172.530 173.392 -0.862 RESID 8 (T): CA 63.100 63.100 61.634 1.466 RESID 8 (T): CB 69.000 69.000 70.211 -1.211 RESID 8 (T): H 8.030 8.030 7.850 0.180 RESID 9 (A): N 129.200 129.200 128.252 0.948 RESID 9 (A): HA 4.780 4.780 5.046 -0.266 RESID 9 (A): C 173.980 173.980 174.803 -0.823 RESID 9 (A): CA 51.300 51.300 50.404 0.896 RESID 9 (A): CB 23.400 23.400 21.559 1.841 RESID 9 (A): H 9.210 9.210 9.047 0.163 RESID 10 (L): N 124.830 124.830 127.568 -2.738 RESID 10 (L): HA 4.830 4.830 4.981 -0.151 RESID 10 (L): C 174.400 174.400 174.656 -0.256 RESID 10 (L): CA 53.800 53.800 53.985 -0.185 RESID 10 (L): CB 41.500 41.500 44.390 -2.890 RESID 10 (L): H 8.720 8.720 9.163 -0.443 RESID 11 (Y): N 122.470 122.470 128.683 -6.213 RESID 11 (Y): HA 5.830 5.830 5.587 0.243 RESID 11 (Y): C 174.120 174.120 173.465 0.655 RESID 11 (Y): CA 57.100 57.100 55.733 1.367 RESID 11 (Y): CB 41.500 41.500 40.932 0.568 RESID 11 (Y): H 8.000 8.000 8.741 -0.741 RESID 12 (E): N 121.360 121.360 126.962 -5.602 RESID 12 (E): HA 4.200 4.200 4.645 -0.445 RESID 12 (E): C 172.720 172.720 174.405 -1.685 RESID 12 (E): CA 55.700 55.700 54.166 1.534 RESID 12 (E): CB 30.400 30.400 33.643 -3.243 RESID 12 (E): H 7.870 7.870 8.150 -0.280 RESID 13 (R): N 118.180 118.180 119.575 -1.395 RESID 13 (R): HA 4.870 4.870 5.016 -0.146 RESID 13 (R): C 174.680 174.680 173.921 0.759 RESID 13 (R): CA 55.800 55.800 55.495 0.305 RESID 13 (R): CB 35.360 35.360 33.118 2.241 RESID 13 (R): H 7.290 7.290 8.303 -1.013 RESID 14 (L): N 131.070 131.070 126.731 4.339 RESID 14 (L): HA 4.390 4.390 4.822 -0.432 RESID 14 (L): C 172.930 172.930 175.632 -2.702 RESID 14 (L): CA 56.400 56.400 53.179 3.220 RESID 14 (L): CB 47.800 47.800 44.672 3.128 RESID 14 (L): H 8.010 8.010 8.213 -0.203 RESID 15 (S): N 118.940 118.940 119.531 -0.591 RESID 15 (S): HA 4.520 4.520 4.285 0.235 RESID 15 (S): C 175.380 175.380 175.371 0.009 RESID 15 (S): CA 58.300 58.300 58.683 -0.383 RESID 15 (S): CB 65.300 65.300 63.953 1.347 RESID 15 (S): H 8.580 8.580 8.582 -0.002 RESID 16 (R): N 123.190 123.190 123.698 -0.508 RESID 16 (R): HA 3.960 3.960 4.280 -0.320 RESID 16 (R): C 177.410 177.410 176.494 0.916 RESID 16 (R): CA 59.500 59.500 57.536 1.964 RESID 16 (R): CB 30.400 30.400 30.272 0.128 RESID 16 (R): H 8.980 8.980 8.830 0.150 RESID 17 (D): N 115.110 115.110 117.845 -2.735 RESID 17 (D): HA 4.300 4.300 4.622 -0.322 RESID 17 (D): C 176.090 176.090 175.669 0.421 RESID 17 (D): CA 54.600 54.600 54.355 0.245 RESID 17 (D): CB 40.100 40.100 40.606 -0.506 RESID 17 (D): H 8.160 8.160 7.918 0.242 RESID 18 (D): N 119.390 119.390 117.091 2.299 RESID 18 (D): HA 4.300 4.300 4.304 -0.004 RESID 18 (D): C 175.750 175.750 175.461 0.289 RESID 18 (D): CA 56.300 56.300 55.065 1.235 RESID 18 (D): CB 42.740 42.740 39.903 2.837 RESID 18 (D): H 7.240 7.240 7.848 -0.608 RESID 19 (D): N 117.850 117.850 117.677 0.173 RESID 19 (D): HA 4.230 4.230 4.532 -0.302 RESID 19 (D): C 175.300 175.300 175.829 -0.529 RESID 19 (D): CA 56.030 56.030 55.221 0.808 RESID 19 (D): CB 41.060 41.060 40.537 0.523 RESID 19 (D): H 8.000 8.000 8.695 -0.695 RESID 20 (L): N 120.230 120.230 114.683 5.547 RESID 20 (L): HA 4.380 4.380 4.754 -0.374 RESID 20 (L): C 176.830 176.830 176.789 0.041 RESID 20 (L): CA 55.100 55.100 55.063 0.037 RESID 20 (L): CB 43.480 43.480 42.552 0.928 RESID 20 (L): H 7.960 7.960 7.571 0.389 RESID 21 (T): N 113.040 113.040 113.476 -0.436 RESID 21 (T): HA 4.290 4.290 4.161 0.129 RESID 21 (T): C 174.900 174.900 174.883 0.017 RESID 21 (T): CA 61.970 61.970 63.182 -1.212 RESID 21 (T): CB 71.200 71.200 68.631 2.569 RESID 21 (T): H 8.070 8.070 7.666 0.404 RESID 22 (G): N 110.100 110.100 108.303 1.797 RESID 22 (G): C 175.110 175.110 174.356 0.754 RESID 22 (G): CA 45.970 45.970 45.865 0.105 RESID 22 (G): H 8.230 8.230 8.100 0.130 RESID 23 (E): N 121.940 121.940 124.292 -2.352 RESID 23 (E): HA 4.000 4.000 4.283 -0.283 RESID 23 (E): C 178.200 178.200 177.036 1.164 RESID 23 (E): CA 58.900 58.900 57.712 1.188 RESID 23 (E): CB 30.600 30.600 29.781 0.819 RESID 23 (E): H 8.550 8.550 8.592 -0.042 RESID 24 (S): N 114.930 114.930 114.104 0.826 RESID 24 (S): HA 3.990 3.990 4.199 -0.209 RESID 24 (S): C 174.000 174.000 174.749 -0.749 RESID 24 (S): CA 61.610 61.610 60.089 1.521 RESID 24 (S): CB 63.600 63.600 63.274 0.326 RESID 24 (S): H 8.290 8.290 7.926 0.364 RESID 25 (N): N 117.820 117.820 117.149 0.671 RESID 25 (N): HA 4.730 4.730 4.724 0.005 RESID 25 (N): C 174.380 174.380 173.879 0.501 RESID 25 (N): CA 53.100 53.100 52.238 0.862 RESID 25 (N): CB 40.800 40.800 38.240 2.559 RESID 25 (N): H 7.620 7.620 7.954 -0.334 RESID 26 (S): N 115.050 115.050 115.309 -0.259 RESID 26 (S): HA 4.140 4.140 4.546 -0.406 RESID 26 (S): C 174.660 174.660 174.160 0.500 RESID 26 (S): CA 58.500 58.500 57.467 1.033 RESID 26 (S): CB 65.000 65.000 65.614 -0.614 RESID 26 (S): H 7.510 7.510 7.674 -0.164 RESID 27 (I): N 124.200 124.200 124.774 -0.574 RESID 27 (I): HA 3.460 3.460 3.786 -0.326 RESID 27 (I): C 177.540 177.540 178.228 -0.688 RESID 27 (I): CA 63.440 63.440 64.995 -1.555 RESID 27 (I): CB 36.400 36.400 37.344 -0.945 RESID 27 (I): H 8.960 8.960 8.786 0.174 RESID 28 (T): N 114.810 114.810 114.570 0.240 RESID 28 (T): HA 3.510 3.510 4.028 -0.518 RESID 28 (T): C 176.210 176.210 176.165 0.045 RESID 28 (T): CA 67.300 67.300 66.791 0.509 RESID 28 (T): CB 69.240 69.240 68.469 0.771 RESID 28 (T): H 8.030 8.030 8.272 -0.242 RESID 29 (N): N 120.670 120.670 118.551 2.119 RESID 29 (N): HA 4.400 4.400 4.499 -0.099 RESID 29 (N): C 175.110 175.110 177.419 -2.309 RESID 29 (N): CA 57.100 57.100 57.057 0.042 RESID 29 (N): CB 38.700 38.700 38.035 0.665 RESID 29 (N): H 7.640 7.640 8.323 -0.683 RESID 30 (Q): N 122.180 122.180 119.553 2.627 RESID 30 (Q): HA 3.850 3.850 4.029 -0.179 RESID 30 (Q): CA 61.510 61.510 58.918 2.592 RESID 30 (Q): CB 32.060 32.060 28.173 3.887 RESID 30 (Q): H 8.620 8.620 7.933 0.687 RESID 31 (K): N 116.860 116.860 120.084 -3.224 RESID 31 (K): HA 3.830 3.830 4.172 -0.342 RESID 31 (K): C 178.370 178.370 179.534 -1.164 RESID 31 (K): CA 61.300 61.300 60.087 1.213 RESID 31 (K): CB 33.580 33.580 32.111 1.469 RESID 31 (K): H 8.230 8.230 7.799 0.431 RESID 32 (K): N 117.720 117.720 119.033 -1.313 RESID 32 (K): HA 3.850 3.850 4.036 -0.186 RESID 32 (K): C 177.840 177.840 178.791 -0.951 RESID 32 (K): CA 60.200 60.200 59.807 0.393 RESID 32 (K): CB 33.500 33.500 32.331 1.169 RESID 32 (K): H 7.470 7.470 7.973 -0.503 RESID 33 (Y): N 120.230 120.230 121.608 -1.378 RESID 33 (Y): HA 4.140 4.140 4.144 -0.004 RESID 33 (Y): C 178.990 178.990 177.738 1.252 RESID 33 (Y): CA 61.900 61.900 61.977 -0.077 RESID 33 (Y): CB 40.250 40.250 38.435 1.815 RESID 33 (Y): H 8.210 8.210 7.851 0.359 RESID 34 (L): N 117.680 117.680 117.719 -0.039 RESID 34 (L): HA 3.780 3.780 3.913 -0.133 RESID 34 (L): C 178.370 178.370 179.450 -1.080 RESID 34 (L): CA 59.000 59.000 57.218 1.782 RESID 34 (L): CB 43.000 43.000 40.388 2.612 RESID 34 (L): H 8.270 8.270 8.047 0.223 RESID 35 (E): N 120.040 120.040 119.924 0.116 RESID 35 (E): HA 3.600 3.600 4.004 -0.404 RESID 35 (E): C 178.480 178.480 179.066 -0.586 RESID 35 (E): CA 61.500 61.500 60.145 1.355 RESID 35 (E): CB 30.400 30.400 29.312 1.088 RESID 35 (E): H 8.490 8.490 8.040 0.450 RESID 36 (D): N 119.540 119.540 118.806 0.734 RESID 36 (D): HA 4.200 4.200 4.374 -0.174 RESID 36 (D): CA 58.400 58.400 57.357 1.043 RESID 36 (D): CB 41.400 41.400 40.742 0.658 RESID 36 (D): H 8.410 8.410 8.555 -0.145 RESID 37 (Y): N 120.120 120.120 120.894 -0.774 RESID 37 (Y): HA 3.580 3.580 4.163 -0.583 RESID 37 (Y): C 178.270 178.270 176.848 1.422 RESID 37 (Y): CA 63.000 63.000 61.017 1.983 RESID 37 (Y): CB 39.660 39.660 38.468 1.192 RESID 37 (Y): H 7.560 7.560 7.398 0.162 RESID 38 (A): N 122.290 122.290 121.098 1.192 RESID 38 (A): HA 3.920 3.920 4.292 -0.372 RESID 38 (A): C 178.770 178.770 179.750 -0.980 RESID 38 (A): CA 56.100 56.100 55.463 0.637 RESID 38 (A): CB 18.900 18.900 18.460 0.440 RESID 38 (A): H 8.740 8.740 8.914 -0.174 RESID 39 (R): N 117.070 117.070 116.937 0.133 RESID 39 (R): HA 3.940 3.940 4.110 -0.170 RESID 39 (R): C 180.550 180.550 178.262 2.288 RESID 39 (R): CA 60.200 60.200 58.354 1.846 RESID 39 (R): CB 30.600 30.600 30.104 0.496 RESID 39 (R): H 8.390 8.390 8.581 -0.191 RESID 40 (R): N 118.990 118.990 118.435 0.555 RESID 40 (R): HA 3.850 3.850 4.116 -0.266 RESID 40 (R): C 177.010 177.010 177.612 -0.602 RESID 40 (R): CA 59.500 59.500 58.068 1.432 RESID 40 (R): CB 30.700 30.700 29.631 1.069 RESID 40 (R): H 8.030 8.030 7.793 0.237 RESID 41 (N): N 113.570 113.570 115.665 -2.095 RESID 41 (N): HA 4.320 4.320 4.540 -0.220 RESID 41 (N): C 173.550 173.550 175.141 -1.591 RESID 41 (N): CA 54.400 54.400 53.587 0.813 RESID 41 (N): CB 40.700 40.700 40.375 0.325 RESID 41 (N): H 7.020 7.020 7.908 -0.888 RESID 42 (G): N 106.670 106.670 108.058 -1.388 RESID 42 (G): C 174.120 174.120 173.334 0.786 RESID 42 (G): CA 47.300 47.300 44.652 2.648 RESID 42 (G): H 7.230 7.230 7.795 -0.565 RESID 43 (F): N 119.360 119.360 119.684 -0.324 RESID 43 (F): HA 4.340 4.340 4.714 -0.374 RESID 43 (F): C 174.900 174.900 175.206 -0.306 RESID 43 (F): CA 59.000 59.000 57.203 1.797 RESID 43 (F): CB 39.500 39.500 40.756 -1.256 RESID 43 (F): H 7.870 7.870 8.334 -0.464 RESID 44 (E): N 119.760 119.760 122.235 -2.475 RESID 44 (E): HA 4.370 4.370 4.544 -0.174 RESID 44 (E): C 175.870 175.870 176.383 -0.513 RESID 44 (E): CA 55.510 55.510 54.310 1.200 RESID 44 (E): CB 33.700 33.700 31.531 2.169 RESID 44 (E): H 8.510 8.510 8.770 -0.260 RESID 45 (N): N 118.280 118.280 115.418 2.862 RESID 45 (N): HA 4.160 4.160 4.352 -0.192 RESID 45 (N): C 174.730 174.730 174.146 0.584 RESID 45 (N): CA 54.200 54.200 54.326 -0.126 RESID 45 (N): CB 37.700 37.700 37.002 0.698 RESID 45 (N): H 8.710 8.710 8.813 -0.103 RESID 46 (I): N 117.440 117.440 118.945 -1.505 RESID 46 (I): HA 4.380 4.380 3.897 0.483 RESID 46 (I): C 177.370 177.370 175.413 1.957 RESID 46 (I): CA 62.300 62.300 62.417 -0.117 RESID 46 (I): CB 39.900 39.900 36.197 3.703 RESID 46 (I): H 7.840 7.840 8.129 -0.289 RESID 47 (R): N 126.600 126.600 128.487 -1.887 RESID 47 (R): HA 4.250 4.250 4.334 -0.084 RESID 47 (R): C 173.900 173.900 174.806 -0.906 RESID 47 (R): CA 55.900 55.900 54.527 1.373 RESID 47 (R): CB 35.100 35.100 31.245 3.855 RESID 47 (R): H 8.440 8.440 8.149 0.291 RESID 48 (H): N 122.600 122.600 124.571 -1.971 RESID 48 (H): HA 5.180 5.180 4.753 0.427 RESID 48 (H): C 175.370 175.370 174.876 0.494 RESID 48 (H): CA 57.500 57.500 55.774 1.726 RESID 48 (H): CB 32.500 32.500 29.711 2.789 RESID 48 (H): H 8.530 8.530 8.770 -0.240 RESID 49 (F): N 124.090 124.090 126.946 -2.856 RESID 49 (F): HA 4.480 4.480 4.794 -0.314 RESID 49 (F): C 173.760 173.760 174.951 -1.191 RESID 49 (F): CA 58.400 58.400 56.894 1.506 RESID 49 (F): CB 42.500 42.500 38.374 4.126 RESID 49 (F): H 9.340 9.340 9.649 -0.309 RESID 50 (T): N 117.900 117.900 118.472 -0.572 RESID 50 (T): HA 4.720 4.720 4.807 -0.087 RESID 50 (T): C 172.640 172.640 174.076 -1.436 RESID 50 (T): CA 63.200 63.200 62.478 0.722 RESID 50 (T): CB 72.300 72.300 70.183 2.117 RESID 50 (T): H 8.530 8.530 8.322 0.208 RESID 51 (D): N 127.240 127.240 123.661 3.579 RESID 51 (D): HA 5.270 5.270 4.418 0.852 RESID 51 (D): C 173.530 173.530 173.998 -0.468 RESID 51 (D): CA 55.000 55.000 52.558 2.442 RESID 51 (D): CB 44.300 44.300 42.750 1.550 RESID 51 (D): H 8.560 8.560 8.524 0.036 RESID 52 (D): N 125.700 125.700 121.933 3.767 RESID 52 (D): HA 4.510 4.510 4.424 0.086 RESID 52 (D): C 175.090 175.090 176.022 -0.932 RESID 52 (D): CA 54.850 54.850 54.200 0.650 RESID 52 (D): CB 42.100 42.100 42.350 -0.250 RESID 52 (D): H 9.210 9.210 7.298 1.912 RESID 53 (G): N 113.640 113.640 112.425 1.215 RESID 53 (G): C 173.950 173.950 174.061 -0.111 RESID 53 (G): CA 46.600 46.600 45.559 1.041 RESID 53 (G): H 8.660 8.660 8.414 0.246 RESID 54 (F): N 116.490 116.490 120.299 -3.809 RESID 54 (F): HA 4.480 4.480 4.525 -0.045 RESID 54 (F): C 174.240 174.240 176.267 -2.027 RESID 54 (F): CA 58.200 58.200 56.617 1.583 RESID 54 (F): CB 42.900 42.900 38.146 4.754 RESID 54 (F): H 6.780 6.780 8.044 -1.264 RESID 55 (S): N 118.160 118.160 119.820 -1.660 RESID 55 (S): HA 4.190 4.190 4.449 -0.259 RESID 55 (S): C 175.490 175.490 175.508 -0.018 RESID 55 (S): CA 59.000 59.000 58.476 0.524 RESID 55 (S): CB 63.600 63.600 64.204 -0.604 RESID 55 (S): H 8.620 8.620 8.729 -0.109 RESID 56 (G): N 113.640 113.640 109.644 3.996 RESID 56 (G): CA 45.800 45.800 45.133 0.666 RESID 56 (G): H 8.990 8.990 8.731 0.259 RESID 57 (V): N 118.020 118.020 115.728 2.292 RESID 57 (V): HA 3.620 3.620 4.228 -0.608 RESID 57 (V): C 173.800 173.800 175.406 -1.606 RESID 57 (V): CA 64.550 64.550 61.036 3.514 RESID 57 (V): CB 32.610 32.610 32.263 0.347 RESID 57 (V): H 8.250 8.250 7.313 0.937 RESID 58 (N): N 112.780 112.780 119.111 -6.331 RESID 58 (N): HA 4.480 4.480 4.024 0.456 RESID 58 (N): C 174.310 174.310 174.571 -0.261 RESID 58 (N): CA 52.520 52.520 53.970 -1.450 RESID 58 (N): CB 41.900 41.900 37.409 4.491 RESID 58 (N): H 6.830 6.830 7.902 -1.072 RESID 59 (F): N 118.570 118.570 119.577 -1.007 RESID 59 (F): HA 3.940 3.940 3.294 0.646 RESID 59 (F): C 175.310 175.310 175.288 0.022 RESID 59 (F): CA 59.300 59.300 58.700 0.600 RESID 59 (F): CB 38.600 38.600 38.382 0.218 RESID 59 (F): H 8.950 8.950 7.674 1.276 RESID 60 (N): N 124.690 124.690 116.072 8.618 RESID 60 (N): HA 4.730 4.730 4.663 0.067 RESID 60 (N): C 172.860 172.860 173.645 -0.785 RESID 60 (N): CA 53.000 53.000 53.800 -0.800 RESID 60 (N): CB 37.100 37.100 37.868 -0.768 RESID 60 (N): H 8.620 8.620 8.531 0.089 RESID 61 (R): N 119.260 119.260 117.670 1.590 RESID 61 (R): HA 4.400 4.400 4.777 -0.377 RESID 61 (R): CA 50.590 50.590 53.823 -3.233 RESID 61 (R): CB 32.060 32.060 30.325 1.735 RESID 61 (R): H 7.440 7.440 8.150 -0.710 RESID 62 (P): HA 4.150 4.150 4.405 -0.255 RESID 62 (P): C 179.790 179.790 178.657 1.133 RESID 62 (P): CA 66.200 66.200 65.902 0.298 RESID 62 (P): CB 32.900 32.900 31.974 0.926 RESID 63 (G): N 117.020 117.020 107.295 9.725 RESID 63 (G): C 176.580 176.580 176.628 -0.048 RESID 63 (G): CA 47.700 47.700 47.489 0.211 RESID 63 (G): H 10.740 10.740 8.933 1.807 RESID 64 (F): N 125.390 125.390 122.403 2.987 RESID 64 (F): HA 3.560 3.560 4.347 -0.787 RESID 64 (F): C 176.330 176.330 176.633 -0.303 RESID 64 (F): CA 63.300 63.300 60.133 3.167 RESID 64 (F): CB 40.600 40.600 39.087 1.513 RESID 64 (F): H 9.180 9.180 8.123 1.057 RESID 65 (Q): N 115.560 115.560 118.877 -3.317 RESID 65 (Q): HA 3.690 3.690 3.844 -0.154 RESID 65 (Q): C 179.240 179.240 178.887 0.353 RESID 65 (Q): CA 60.100 60.100 59.313 0.787 RESID 65 (Q): CB 28.400 28.400 28.121 0.279 RESID 65 (Q): H 8.480 8.480 8.824 -0.344 RESID 66 (S): N 116.700 116.700 115.432 1.268 RESID 66 (S): HA 4.080 4.080 4.239 -0.159 RESID 66 (S): C 175.920 175.920 176.300 -0.380 RESID 66 (S): CA 62.930 62.930 61.717 1.213 RESID 66 (S): CB 63.880 63.880 63.379 0.501 RESID 66 (S): H 8.010 8.010 7.670 0.340 RESID 67 (L): N 124.100 124.100 123.052 1.048 RESID 67 (L): HA 2.820 2.820 2.658 0.162 RESID 67 (L): C 177.790 177.790 177.850 -0.060 RESID 67 (L): CA 58.400 58.400 57.141 1.259 RESID 67 (L): CB 41.100 41.100 40.729 0.371 RESID 67 (L): H 7.830 7.830 7.306 0.524 RESID 68 (I): N 118.610 118.610 118.979 -0.369 RESID 68 (I): HA 3.240 3.240 3.297 -0.057 RESID 68 (I): C 177.730 177.730 176.859 0.871 RESID 68 (I): CA 62.100 62.100 64.046 -1.946 RESID 68 (I): CB 35.100 35.100 37.264 -2.164 RESID 68 (I): H 8.030 8.030 8.284 -0.254 RESID 69 (K): N 120.680 120.680 120.303 0.377 RESID 69 (K): HA 3.900 3.900 4.029 -0.129 RESID 69 (K): C 180.050 180.050 178.670 1.380 RESID 69 (K): CA 60.800 60.800 59.915 0.885 RESID 69 (K): CB 32.600 32.600 31.587 1.014 RESID 69 (K): H 7.500 7.500 8.002 -0.502 RESID 70 (E): N 118.700 118.700 119.104 -0.404 RESID 70 (E): HA 4.060 4.060 4.111 -0.051 RESID 70 (E): C 178.860 178.860 178.680 0.180 RESID 70 (E): CA 59.500 59.500 59.716 -0.216 RESID 70 (E): CB 29.700 29.700 29.529 0.171 RESID 70 (E): H 7.300 7.300 7.511 -0.211 RESID 71 (V): N 121.570 121.570 119.684 1.886 RESID 71 (V): HA 3.480 3.480 3.378 0.102 RESID 71 (V): C 180.380 180.380 177.975 2.405 RESID 71 (V): CA 66.100 66.100 66.559 -0.459 RESID 71 (V): CB 32.200 32.200 31.238 0.962 RESID 71 (V): H 8.380 8.380 7.406 0.974 RESID 72 (E): N 120.090 120.090 118.986 1.104 RESID 72 (E): HA 3.560 3.560 3.976 -0.416 RESID 72 (E): C 177.470 177.470 178.825 -1.355 RESID 72 (E): CA 60.800 60.800 58.783 2.017 RESID 72 (E): CB 30.440 30.440 29.030 1.410 RESID 72 (E): H 9.010 9.010 8.413 0.597 RESID 73 (A): N 118.560 118.560 120.580 -2.020 RESID 73 (A): HA 4.120 4.120 4.153 -0.033 RESID 73 (A): C 177.350 177.350 178.195 -0.845 RESID 73 (A): CA 53.400 53.400 52.841 0.559 RESID 73 (A): CB 20.000 20.000 19.242 0.758 RESID 73 (A): H 7.320 7.320 7.645 -0.325 RESID 74 (G): N 105.060 105.060 105.537 -0.477 RESID 74 (G): C 176.280 176.280 173.878 2.402 RESID 74 (G): CA 46.500 46.500 44.886 1.613 RESID 74 (G): H 7.690 7.690 7.748 -0.058 RESID 75 (N): N 115.690 115.690 116.893 -1.203 RESID 75 (N): HA 4.700 4.700 4.827 -0.127 RESID 75 (N): C 174.100 174.100 175.566 -1.466 RESID 75 (N): CA 54.400 54.400 53.535 0.866 RESID 75 (N): CB 40.600 40.600 40.407 0.193 RESID 75 (N): H 7.710 7.710 8.686 -0.976 RESID 76 (V): N 120.710 120.710 124.950 -4.240 RESID 76 (V): HA 3.950 3.950 4.099 -0.149 RESID 76 (V): C 173.190 173.190 175.533 -2.343 RESID 76 (V): CA 62.700 62.700 62.149 0.551 RESID 76 (V): CB 34.200 34.200 30.389 3.811 RESID 76 (V): H 8.150 8.150 7.179 0.971 RESID 77 (E): N 127.930 127.930 125.884 2.046 RESID 77 (E): HA 4.320 4.320 4.478 -0.158 RESID 77 (E): C 175.850 175.850 176.016 -0.166 RESID 77 (E): CA 58.600 58.600 57.114 1.486 RESID 77 (E): CB 32.100 32.100 30.055 2.045 RESID 77 (E): H 9.040 9.040 8.971 0.069 RESID 78 (T): N 115.080 115.080 112.008 3.072 RESID 78 (T): HA 5.010 5.010 4.705 0.305 RESID 78 (T): C 170.340 170.340 172.223 -1.883 RESID 78 (T): CA 61.500 61.500 60.923 0.577 RESID 78 (T): CB 72.100 72.100 71.877 0.223 RESID 78 (T): H 7.150 7.150 7.359 -0.209 RESID 79 (L): N 130.190 130.190 124.318 5.872 RESID 79 (L): HA 5.110 5.110 4.858 0.252 RESID 79 (L): C 172.640 172.640 174.116 -1.476 RESID 79 (L): CA 54.200 54.200 53.221 0.979 RESID 79 (L): CB 46.300 46.300 44.758 1.542 RESID 79 (L): H 8.810 8.810 8.470 0.340 RESID 80 (I): N 125.290 125.290 127.221 -1.931 RESID 80 (I): HA 4.890 4.890 4.061 0.829 RESID 80 (I): C 174.260 174.260 173.927 0.333 RESID 80 (I): CA 60.500 60.500 59.868 0.632 RESID 80 (I): CB 40.600 40.600 39.315 1.285 RESID 80 (I): H 8.760 8.760 9.153 -0.393 RESID 81 (V): N 114.530 114.530 126.527 -11.997 RESID 81 (V): HA 4.910 4.910 4.850 0.060 RESID 81 (V): C 175.310 175.310 176.413 -1.103 RESID 81 (V): CA 59.100 59.100 59.487 -0.387 RESID 81 (V): CB 37.600 37.600 35.321 2.279 RESID 81 (V): H 8.030 8.030 8.737 -0.707 RESID 82 (K): N 122.730 122.730 124.092 -1.362 RESID 82 (K): HA 3.650 3.650 4.061 -0.411 RESID 82 (K): C 174.470 174.470 175.354 -0.884 RESID 82 (K): CA 61.500 61.500 59.134 2.366 RESID 82 (K): CB 34.300 34.300 32.879 1.421 RESID 82 (K): H 9.540 9.540 9.160 0.380 RESID 83 (D): N 108.020 108.020 111.586 -3.566 RESID 83 (D): HA 4.560 4.560 4.694 -0.134 RESID 83 (D): C 175.310 175.310 176.405 -1.095 RESID 83 (D): CA 53.800 53.800 52.993 0.807 RESID 83 (D): CB 44.400 44.400 42.172 2.228 RESID 83 (D): H 7.080 7.080 7.736 -0.656 RESID 84 (M): N 120.990 120.990 119.294 1.696 RESID 84 (M): HA 4.190 4.190 4.378 -0.188 RESID 84 (M): C 177.910 177.910 177.662 0.248 RESID 84 (M): CA 59.000 59.000 57.296 1.704 RESID 84 (M): CB 32.460 32.460 31.541 0.919 RESID 84 (M): H 9.290 9.290 8.771 0.519 RESID 85 (S): N 113.930 113.930 115.572 -1.642 RESID 85 (S): HA 4.310 4.310 4.230 0.080 RESID 85 (S): C 177.010 177.010 176.537 0.473 RESID 85 (S): CA 61.700 61.700 60.377 1.323 RESID 85 (S): CB 63.900 63.900 63.005 0.895 RESID 85 (S): H 8.520 8.520 8.016 0.504 RESID 86 (R): N 120.920 120.920 121.809 -0.889 RESID 86 (R): HA 3.720 3.720 4.039 -0.319 RESID 86 (R): C 179.510 179.510 178.100 1.410 RESID 86 (R): CA 59.360 59.360 58.440 0.920 RESID 86 (R): CB 33.580 33.580 30.267 3.313 RESID 86 (R): H 7.990 7.990 7.790 0.200 RESID 87 (L): N 117.290 117.290 116.174 1.116 RESID 87 (L): HA 3.910 3.910 3.814 0.096 RESID 87 (L): C 177.080 177.080 176.773 0.307 RESID 87 (L): CA 59.100 59.100 56.279 2.821 RESID 87 (L): CB 43.700 43.700 42.916 0.784 RESID 87 (L): H 7.400 7.400 8.277 -0.877 RESID 88 (G): N 102.420 102.420 103.912 -1.492 RESID 88 (G): C 169.840 169.840 173.725 -3.885 RESID 88 (G): CA 46.200 46.200 44.352 1.848 RESID 88 (G): H 7.430 7.430 7.477 -0.047 RESID 89 (R): N 115.910 115.910 119.714 -3.804 RESID 89 (R): HA 4.040 4.040 4.241 -0.201 RESID 89 (R): C 177.540 177.540 176.409 1.131 RESID 89 (R): CA 57.000 57.000 56.911 0.089 RESID 89 (R): CB 32.610 32.610 30.502 2.108 RESID 89 (R): H 7.160 7.160 8.580 -1.420 RESID 90 (N): N 117.420 117.420 119.705 -2.285 RESID 90 (N): HA 4.620 4.620 4.664 -0.044 RESID 90 (N): C 175.420 175.420 175.502 -0.082 RESID 90 (N): CA 53.350 53.350 52.664 0.686 RESID 90 (N): CB 39.460 39.460 37.291 2.168 RESID 90 (N): H 7.930 7.930 7.912 0.018 RESID 91 (Y): N 126.420 126.420 125.370 1.050 RESID 91 (Y): HA 3.990 3.990 4.212 -0.222 RESID 91 (Y): C 177.470 177.470 176.712 0.758 RESID 91 (Y): CA 61.970 61.970 61.311 0.659 RESID 91 (Y): CB 38.290 38.290 38.597 -0.307 RESID 91 (Y): H 8.590 8.590 8.296 0.294 RESID 92 (L): N 121.090 121.090 120.226 0.864 RESID 92 (L): HA 3.840 3.840 3.893 -0.053 RESID 92 (L): C 179.580 179.580 178.676 0.904 RESID 92 (L): CA 58.500 58.500 58.524 -0.024 RESID 92 (L): CB 42.200 42.200 41.107 1.093 RESID 92 (L): H 7.860 7.860 8.115 -0.255 RESID 93 (Q): N 117.490 117.490 118.104 -0.614 RESID 93 (Q): HA 3.940 3.940 3.830 0.110 RESID 93 (Q): C 178.630 178.630 178.760 -0.130 RESID 93 (Q): CA 58.800 58.800 58.359 0.441 RESID 93 (Q): CB 30.100 30.100 28.004 2.096 RESID 93 (Q): H 7.350 7.350 7.706 -0.356 RESID 94 (V): N 118.580 118.580 119.272 -0.692 RESID 94 (V): HA 3.520 3.520 3.875 -0.355 RESID 94 (V): C 177.420 177.420 177.786 -0.366 RESID 94 (V): CA 67.500 67.500 66.708 0.792 RESID 94 (V): CB 32.800 32.800 31.340 1.460 RESID 94 (V): H 8.230 8.230 8.500 -0.270 RESID 95 (G): N 106.450 106.450 107.481 -1.031 RESID 95 (G): C 174.810 174.810 175.467 -0.657 RESID 95 (G): CA 46.800 46.800 46.608 0.192 RESID 95 (G): H 7.760 7.760 7.794 -0.034 RESID 96 (F): N 120.590 120.590 123.170 -2.580 RESID 96 (F): HA 3.790 3.790 3.848 -0.058 RESID 96 (F): C 176.780 176.780 176.553 0.227 RESID 96 (F): CA 62.100 62.100 60.740 1.360 RESID 96 (F): CB 39.300 39.300 38.627 0.673 RESID 96 (F): H 7.000 7.000 7.737 -0.737 RESID 97 (Y): N 116.700 116.700 117.007 -0.307 RESID 97 (Y): HA 2.930 2.930 3.917 -0.987 RESID 97 (Y): C 175.500 175.500 177.422 -1.922 RESID 97 (Y): CA 62.700 62.700 62.024 0.676 RESID 97 (Y): CB 37.800 37.800 37.076 0.724 RESID 97 (Y): H 7.030 7.030 7.983 -0.953 RESID 98 (T): N 104.710 104.710 110.207 -5.497 RESID 98 (T): HA 3.390 3.390 3.479 -0.089 RESID 98 (T): C 176.830 176.830 175.761 1.069 RESID 98 (T): CA 65.200 65.200 64.727 0.473 RESID 98 (T): CB 68.800 68.800 68.083 0.717 RESID 98 (T): H 7.540 7.540 7.300 0.240 RESID 99 (E): N 116.670 116.670 119.443 -2.773 RESID 99 (E): HA 4.210 4.210 4.261 -0.051 RESID 99 (E): C 176.820 176.820 177.546 -0.726 RESID 99 (E): CA 57.200 57.200 57.676 -0.476 RESID 99 (E): CB 30.700 30.700 29.973 0.727 RESID 99 (E): H 8.390 8.390 8.086 0.304 RESID 100 (V): N 117.330 117.330 118.308 -0.978 RESID 100 (V): HA 3.820 3.820 3.983 -0.163 RESID 100 (V): C 176.200 176.200 176.361 -0.161 RESID 100 (V): CA 65.000 65.000 63.093 1.907 RESID 100 (V): CB 32.700 32.700 32.747 -0.047 RESID 100 (V): H 6.590 6.590 7.534 -0.944 RESID 101 (L): N 120.390 120.390 120.826 -0.436 RESID 101 (L): HA 3.620 3.620 3.985 -0.365 RESID 101 (L): C 177.510 177.510 179.372 -1.862 RESID 101 (L): CA 59.700 59.700 57.958 1.742 RESID 101 (L): CB 43.110 43.110 41.466 1.644 RESID 101 (L): H 7.180 7.180 7.793 -0.613 RESID 102 (F): N 114.030 114.030 117.453 -3.423 RESID 102 (F): HA 4.350 4.350 4.445 -0.095 RESID 102 (F): CA 59.610 59.610 60.175 -0.565 RESID 102 (F): CB 33.770 33.770 35.353 -1.583 RESID 102 (F): H 8.660 8.660 9.128 -0.468 RESID 103 (P): HA 4.230 4.230 4.101 0.129 RESID 103 (P): C 180.710 180.710 178.996 1.714 RESID 103 (P): CA 66.800 66.800 66.100 0.700 RESID 103 (P): CB 31.660 31.660 31.098 0.562 RESID 104 (Q): N 117.110 117.110 117.572 -0.462 RESID 104 (Q): HA 3.880 3.880 4.026 -0.146 RESID 104 (Q): C 177.700 177.700 177.311 0.389 RESID 104 (Q): CA 59.700 59.700 58.340 1.360 RESID 104 (Q): CB 29.400 29.400 28.363 1.037 RESID 104 (Q): H 7.290 7.290 7.929 -0.639 RESID 105 (K): N 115.380 115.380 115.080 0.300 RESID 105 (K): HA 4.320 4.320 4.525 -0.205 RESID 105 (K): C 174.880 174.880 175.475 -0.595 RESID 105 (K): CA 53.800 53.800 54.695 -0.895 RESID 105 (K): CB 31.700 31.700 32.289 -0.590 RESID 105 (K): H 7.650 7.650 7.918 -0.268 RESID 106 (N): N 116.100 116.100 118.130 -2.030 RESID 106 (N): HA 4.140 4.140 4.315 -0.175 RESID 106 (N): C 173.400 173.400 173.882 -0.482 RESID 106 (N): CA 55.200 55.200 53.961 1.239 RESID 106 (N): CB 37.800 37.800 38.218 -0.418 RESID 106 (N): H 7.730 7.730 8.038 -0.308 RESID 107 (V): N 119.060 119.060 120.485 -1.425 RESID 107 (V): HA 3.730 3.730 4.229 -0.499 RESID 107 (V): C 175.280 175.280 175.607 -0.327 RESID 107 (V): CA 62.100 62.100 61.512 0.588 RESID 107 (V): CB 34.200 34.200 33.189 1.011 RESID 107 (V): H 7.970 7.970 8.110 -0.140 RESID 108 (R): N 129.920 129.920 127.459 2.461 RESID 108 (R): HA 4.170 4.170 4.711 -0.541 RESID 108 (R): C 173.020 173.020 174.642 -1.622 RESID 108 (R): CA 56.690 56.690 54.468 2.223 RESID 108 (R): CB 31.100 31.100 30.822 0.278 RESID 108 (R): H 8.230 8.230 8.158 0.072 RESID 109 (F): N 129.390 129.390 125.271 4.119 RESID 109 (F): HA 5.110 5.110 4.875 0.235 RESID 109 (F): CA 57.130 57.130 58.406 -1.276 RESID 109 (F): CB 42.890 42.890 41.091 1.799 RESID 109 (F): H 8.550 8.550 8.805 -0.255 RESID 110 (L): N 130.220 130.220 126.740 3.480 RESID 110 (L): HA 4.090 4.090 4.833 -0.743 RESID 110 (L): C 172.360 172.360 173.905 -1.545 RESID 110 (L): CA 54.610 54.610 53.958 0.652 RESID 110 (L): CB 46.700 46.700 45.652 1.048 RESID 110 (L): H 8.290 8.290 8.463 -0.173 RESID 111 (A): N 123.890 123.890 130.188 -6.298 RESID 111 (A): HA 4.580 4.580 5.029 -0.449 RESID 111 (A): C 177.470 177.470 177.744 -0.274 RESID 111 (A): CA 49.800 49.800 50.855 -1.055 RESID 111 (A): CB 20.000 20.000 19.576 0.424 RESID 111 (A): H 7.590 7.590 8.601 -1.011 RESID 112 (I): N 121.690 121.690 123.879 -2.189 RESID 112 (I): HA 3.140 3.140 3.754 -0.614 RESID 112 (I): C 177.350 177.350 177.024 0.326 RESID 112 (I): CA 66.300 66.300 64.599 1.701 RESID 112 (I): CB 39.040 39.040 38.542 0.498 RESID 112 (I): H 7.700 7.700 8.235 -0.535 RESID 113 (N): N 116.220 116.220 117.351 -1.131 RESID 113 (N): HA 4.740 4.740 4.772 -0.032 RESID 113 (N): C 175.110 175.110 174.085 1.025 RESID 113 (N): CA 53.610 53.610 53.266 0.344 RESID 113 (N): CB 39.660 39.660 39.110 0.550 RESID 113 (N): H 8.350 8.350 8.150 0.200 RESID 114 (N): N 118.560 118.560 117.082 1.478 RESID 114 (N): HA 4.600 4.600 4.697 -0.097 RESID 114 (N): C 174.870 174.870 173.513 1.357 RESID 114 (N): CA 54.340 54.340 53.077 1.263 RESID 114 (N): CB 40.600 40.600 40.427 0.173 RESID 114 (N): H 8.110 8.110 7.631 0.479 RESID 115 (S): N 114.600 114.600 116.967 -2.367 RESID 115 (S): HA 4.320 4.320 4.570 -0.250 RESID 115 (S): C 174.120 174.120 174.603 -0.483 RESID 115 (S): CA 59.260 59.260 58.974 0.286 RESID 115 (S): CB 64.200 64.200 63.115 1.085 RESID 115 (S): H 8.010 8.010 8.646 -0.636 RESID 116 (I): N 121.020 121.020 127.315 -6.295 RESID 116 (I): HA 4.020 4.020 3.904 0.116 RESID 116 (I): C 175.590 175.590 176.208 -0.618 RESID 116 (I): CA 62.190 62.190 63.248 -1.058 RESID 116 (I): CB 39.900 39.900 38.058 1.842 RESID 116 (I): H 7.920 7.920 8.775 -0.855 RESID 117 (D): N 124.190 124.190 116.063 8.127 RESID 117 (D): HA 4.590 4.590 4.852 -0.262 RESID 117 (D): C 174.870 174.870 175.618 -0.748 RESID 117 (D): CA 54.780 54.780 53.876 0.904 RESID 117 (D): CB 42.490 42.490 42.143 0.347 RESID 117 (D): H 8.160 8.160 7.919 0.241 RESID 118 (S): N 116.920 116.920 115.770 1.150 RESID 118 (S): HA 4.250 4.250 4.392 -0.142 RESID 118 (S): C 174.260 174.260 172.684 1.576 RESID 118 (S): CA 59.770 59.770 58.907 0.863 RESID 118 (S): CB 64.500 64.500 63.578 0.922 RESID 118 (S): H 8.220 8.220 8.293 -0.073 RESID 119 (N): N 120.830 120.830 121.105 -0.275 RESID 119 (N): HA 4.580 4.580 4.957 -0.377 RESID 119 (N): C 174.120 174.120 173.450 0.670 RESID 119 (N): CA 54.200 54.200 52.767 1.433 RESID 119 (N): CB 39.700 39.700 40.052 -0.352 RESID 119 (N): H 8.330 8.330 8.560 -0.230 N HA C CA CB H RESID 3 (R): 2.438 0.097 1.745 0.195 2.616 -0.075 RESID 4 (T): 4.006 -0.271 0.005 0.715 0.535 0.349 RESID 5 (S): -3.079 -0.381 -0.704 0.875 0.631 -0.308 RESID 6 (R): -2.591 0.005 1.200 1.345 2.627 -0.130 RESID 7 (I): 2.152 0.020 3.092 1.842 0.548 -0.191 RESID 8 (T): 2.680 -0.148 -0.862 1.466 -1.211 0.180 RESID 9 (A): 0.948 -0.266 -0.823 0.896 1.841 0.163 RESID 10 (L): -2.738 -0.151 -0.256 -0.185 -2.890 -0.443 RESID 11 (Y): -6.213 0.243 0.655 1.367 0.568 -0.741 RESID 12 (E): -5.602 -0.445 -1.685 1.534 -3.243 -0.280 RESID 13 (R): -1.395 -0.146 0.759 0.305 2.241 -1.013 RESID 14 (L): 4.339 -0.432 -2.702 3.220 3.128 -0.203 RESID 15 (S): -0.591 0.235 0.009 -0.383 1.347 -0.002 RESID 16 (R): -0.508 -0.320 0.916 1.964 0.128 0.150 RESID 17 (D): -2.735 -0.322 0.421 0.245 -0.506 0.242 RESID 18 (D): 2.299 -0.004 0.289 1.235 2.837 -0.608 RESID 19 (D): 0.173 -0.302 -0.529 0.808 0.523 -0.695 RESID 20 (L): 5.547 -0.374 0.041 0.037 0.928 0.389 RESID 21 (T): -0.436 0.129 0.017 -1.212 2.569 0.404 RESID 22 (G): 1.797 ----- 0.754 0.105 ----- 0.130 RESID 23 (E): -2.352 -0.283 1.164 1.188 0.819 -0.042 RESID 24 (S): 0.826 -0.209 -0.749 1.521 0.326 0.364 RESID 25 (N): 0.671 0.005 0.501 0.862 2.559 -0.334 RESID 26 (S): -0.259 -0.406 0.500 1.033 -0.614 -0.164 RESID 27 (I): -0.574 -0.326 -0.688 -1.555 -0.945 0.174 RESID 28 (T): 0.240 -0.518 0.045 0.509 0.771 -0.242 RESID 29 (N): 2.119 -0.099 -2.309 0.042 0.665 -0.683 RESID 30 (Q): 2.627 -0.179 ----- 2.592 3.887 0.687 RESID 31 (K): -3.224 -0.342 -1.164 1.213 1.469 0.431 RESID 32 (K): -1.313 -0.186 -0.951 0.393 1.169 -0.503 RESID 33 (Y): -1.378 -0.004 1.252 -0.077 1.815 0.359 RESID 34 (L): -0.039 -0.133 -1.080 1.782 2.612 0.223 RESID 35 (E): 0.116 -0.404 -0.586 1.355 1.088 0.450 RESID 36 (D): 0.734 -0.174 ----- 1.043 0.658 -0.145 RESID 37 (Y): -0.774 -0.583 1.422 1.983 1.192 0.162 RESID 38 (A): 1.192 -0.372 -0.980 0.637 0.440 -0.174 RESID 39 (R): 0.133 -0.170 2.288 1.846 0.496 -0.191 RESID 40 (R): 0.555 -0.266 -0.602 1.432 1.069 0.237 RESID 41 (N): -2.095 -0.220 -1.591 0.813 0.325 -0.888 RESID 42 (G): -1.388 ----- 0.786 2.648 ----- -0.565 RESID 43 (F): -0.324 -0.374 -0.306 1.797 -1.256 -0.464 RESID 44 (E): -2.475 -0.174 -0.513 1.200 2.169 -0.260 RESID 45 (N): 2.862 -0.192 0.584 -0.126 0.698 -0.103 RESID 46 (I): -1.505 0.483 1.957 -0.117 3.703 -0.289 RESID 47 (R): -1.887 -0.084 -0.906 1.373 3.855 0.291 RESID 48 (H): -1.971 0.427 0.494 1.726 2.789 -0.240 RESID 49 (F): -2.856 -0.314 -1.191 1.506 4.126 -0.309 RESID 50 (T): -0.572 -0.087 -1.436 0.722 2.117 0.208 RESID 51 (D): 3.579 0.852 -0.468 2.442 1.550 0.036 RESID 52 (D): 3.767 0.086 -0.932 0.650 -0.250 1.912 RESID 53 (G): 1.215 ----- -0.111 1.041 ----- 0.246 RESID 54 (F): -3.809 -0.045 -2.027 1.583 4.754 -1.264 RESID 55 (S): -1.660 -0.259 -0.018 0.524 -0.604 -0.109 RESID 56 (G): 3.996 ----- ----- 0.666 ----- 0.259 RESID 57 (V): 2.292 -0.608 -1.606 3.514 0.347 0.937 RESID 58 (N): -6.331 0.456 -0.261 -1.450 4.491 -1.072 RESID 59 (F): -1.007 0.646 0.022 0.600 0.218 1.276 RESID 60 (N): 8.618 0.067 -0.785 -0.800 -0.768 0.089 RESID 61 (R): 1.590 -0.377 ----- -3.233 1.735 -0.710 RESID 62 (P): ----- -0.255 1.133 0.298 0.926 ----- RESID 63 (G): 9.725 ----- -0.048 0.211 ----- 1.807 RESID 64 (F): 2.987 -0.787 -0.303 3.167 1.513 1.057 RESID 65 (Q): -3.317 -0.154 0.353 0.787 0.279 -0.344 RESID 66 (S): 1.268 -0.159 -0.380 1.213 0.501 0.340 RESID 67 (L): 1.048 0.162 -0.060 1.259 0.371 0.524 RESID 68 (I): -0.369 -0.057 0.871 -1.946 -2.164 -0.254 RESID 69 (K): 0.377 -0.129 1.380 0.885 1.014 -0.502 RESID 70 (E): -0.404 -0.051 0.180 -0.216 0.171 -0.211 RESID 71 (V): 1.886 0.102 2.405 -0.459 0.962 0.974 RESID 72 (E): 1.104 -0.416 -1.355 2.017 1.410 0.597 RESID 73 (A): -2.020 -0.033 -0.845 0.559 0.758 -0.325 RESID 74 (G): -0.477 ----- 2.402 1.613 ----- -0.058 RESID 75 (N): -1.203 -0.127 -1.466 0.866 0.193 -0.976 RESID 76 (V): -4.240 -0.149 -2.343 0.551 3.811 0.971 RESID 77 (E): 2.046 -0.158 -0.166 1.486 2.045 0.069 RESID 78 (T): 3.072 0.305 -1.883 0.577 0.223 -0.209 RESID 79 (L): 5.872 0.252 -1.476 0.979 1.542 0.340 RESID 80 (I): -1.931 0.829 0.333 0.632 1.285 -0.393 RESID 81 (V): -11.997 0.060 -1.103 -0.387 2.279 -0.707 RESID 82 (K): -1.362 -0.411 -0.884 2.366 1.421 0.380 RESID 83 (D): -3.566 -0.134 -1.095 0.807 2.228 -0.656 RESID 84 (M): 1.696 -0.188 0.248 1.704 0.919 0.519 RESID 85 (S): -1.642 0.080 0.473 1.323 0.895 0.504 RESID 86 (R): -0.889 -0.319 1.410 0.920 3.313 0.200 RESID 87 (L): 1.116 0.096 0.307 2.821 0.784 -0.877 RESID 88 (G): -1.492 ----- -3.885 1.848 ----- -0.047 RESID 89 (R): -3.804 -0.201 1.131 0.089 2.108 -1.420 RESID 90 (N): -2.285 -0.044 -0.082 0.686 2.168 0.018 RESID 91 (Y): 1.050 -0.222 0.758 0.659 -0.307 0.294 RESID 92 (L): 0.864 -0.053 0.904 -0.024 1.093 -0.255 RESID 93 (Q): -0.614 0.110 -0.130 0.441 2.096 -0.356 RESID 94 (V): -0.692 -0.355 -0.366 0.792 1.460 -0.270 RESID 95 (G): -1.031 ----- -0.657 0.192 ----- -0.034 RESID 96 (F): -2.580 -0.058 0.227 1.360 0.673 -0.737 RESID 97 (Y): -0.307 -0.987 -1.922 0.676 0.724 -0.953 RESID 98 (T): -5.497 -0.089 1.069 0.473 0.717 0.240 RESID 99 (E): -2.773 -0.051 -0.726 -0.476 0.727 0.304 RESID 100 (V): -0.978 -0.163 -0.161 1.907 -0.047 -0.944 RESID 101 (L): -0.436 -0.365 -1.862 1.742 1.644 -0.613 RESID 102 (F): -3.423 -0.095 ----- -0.565 -1.583 -0.468 RESID 103 (P): ----- 0.129 1.714 0.700 0.562 ----- RESID 104 (Q): -0.462 -0.146 0.389 1.360 1.037 -0.639 RESID 105 (K): 0.300 -0.205 -0.595 -0.895 -0.590 -0.268 RESID 106 (N): -2.030 -0.175 -0.482 1.239 -0.418 -0.308 RESID 107 (V): -1.425 -0.499 -0.327 0.588 1.011 -0.140 RESID 108 (R): 2.461 -0.541 -1.622 2.223 0.278 0.072 RESID 109 (F): 4.119 0.235 ----- -1.276 1.799 -0.255 RESID 110 (L): 3.480 -0.743 -1.545 0.652 1.048 -0.173 RESID 111 (A): -6.298 -0.449 -0.274 -1.055 0.424 -1.011 RESID 112 (I): -2.189 -0.614 0.326 1.701 0.498 -0.535 RESID 113 (N): -1.131 -0.032 1.025 0.344 0.550 0.200 RESID 114 (N): 1.478 -0.097 1.357 1.263 0.173 0.479 RESID 115 (S): -2.367 -0.250 -0.483 0.286 1.085 -0.636 RESID 116 (I): -6.295 0.116 -0.618 -1.058 1.842 -0.855 RESID 117 (D): 8.127 -0.262 -0.748 0.904 0.347 0.241 RESID 118 (S): 1.150 -0.142 1.576 0.863 0.922 -0.073 RESID 119 (N): -0.275 -0.377 0.670 1.433 -0.352 -0.230 DATA CS_STAT_INFO N RMS: 3.100 ppm Count: 115 Average Difference: 0.233 +/- 3.105 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 126 Average Difference: 0.116 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 112 Average Difference: 0.138 +/- 1.165 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 118 Average Difference: -0.809 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.729 ppm Count: 110 Average Difference: -1.039 +/- 1.389 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 115 Average Difference: 0.084 +/- 0.566 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.320 4.320 4.845 -0.525 RESID 2 (S): C 174.400 174.400 175.669 -1.269 RESID 2 (S): CA 59.200 59.200 58.009 1.191 RESID 2 (S): CB 64.800 64.800 65.088 -0.287 RESID 3 (R): N 123.220 123.220 118.931 4.289 RESID 3 (R): HA 4.230 4.230 4.616 -0.386 RESID 3 (R): C 176.320 176.320 175.152 1.168 RESID 3 (R): CA 57.300 57.300 56.578 0.722 RESID 3 (R): CB 31.600 31.600 31.446 0.154 RESID 3 (R): H 8.590 8.590 8.344 0.246 RESID 4 (T): N 114.540 114.540 113.670 0.870 RESID 4 (T): HA 4.270 4.270 4.498 -0.228 RESID 4 (T): C 173.880 173.880 172.873 1.007 RESID 4 (T): CA 62.200 62.200 61.858 0.342 RESID 4 (T): CB 70.700 70.700 69.891 0.809 RESID 4 (T): H 8.090 8.090 7.974 0.116 RESID 5 (S): N 117.410 117.410 116.745 0.665 RESID 5 (S): HA 4.320 4.320 4.294 0.026 RESID 5 (S): C 174.020 174.020 174.484 -0.464 RESID 5 (S): CA 58.900 58.900 59.166 -0.266 RESID 5 (S): CB 64.700 64.700 62.925 1.775 RESID 5 (S): H 8.100 8.100 8.555 -0.455 RESID 6 (R): N 122.330 122.330 123.201 -0.871 RESID 6 (R): HA 4.290 4.290 4.723 -0.433 RESID 6 (R): C 176.850 176.850 176.204 0.646 RESID 6 (R): CA 57.400 57.400 55.255 2.145 RESID 6 (R): CB 33.400 33.400 31.290 2.110 RESID 6 (R): H 8.100 8.100 8.176 -0.076 RESID 7 (I): N 115.270 115.270 113.349 1.921 RESID 7 (I): HA 4.570 4.570 4.493 0.077 RESID 7 (I): C 177.060 177.060 173.908 3.152 RESID 7 (I): CA 62.230 62.230 60.315 1.915 RESID 7 (I): CB 42.180 42.180 41.458 0.722 RESID 7 (I): H 8.550 8.550 8.597 -0.047 RESID 8 (T): N 120.840 120.840 117.679 3.161 RESID 8 (T): HA 4.420 4.420 4.482 -0.062 RESID 8 (T): C 172.530 172.530 173.295 -0.765 RESID 8 (T): CA 63.100 63.100 61.635 1.465 RESID 8 (T): CB 69.000 69.000 70.269 -1.268 RESID 8 (T): H 8.030 8.030 7.912 0.118 RESID 9 (A): N 129.200 129.200 128.068 1.132 RESID 9 (A): HA 4.780 4.780 5.035 -0.255 RESID 9 (A): C 173.980 173.980 174.799 -0.819 RESID 9 (A): CA 51.300 51.300 50.455 0.845 RESID 9 (A): CB 23.400 23.400 21.057 2.343 RESID 9 (A): H 9.210 9.210 9.085 0.125 RESID 10 (L): N 124.830 124.830 128.153 -3.323 RESID 10 (L): HA 4.830 4.830 5.046 -0.216 RESID 10 (L): C 174.400 174.400 174.573 -0.173 RESID 10 (L): CA 53.800 53.800 53.820 -0.020 RESID 10 (L): CB 41.500 41.500 44.244 -2.744 RESID 10 (L): H 8.720 8.720 8.936 -0.216 RESID 11 (Y): N 122.470 122.470 128.960 -6.490 RESID 11 (Y): HA 5.830 5.830 5.718 0.112 RESID 11 (Y): C 174.120 174.120 173.451 0.669 RESID 11 (Y): CA 57.100 57.100 54.972 2.128 RESID 11 (Y): CB 41.500 41.500 41.381 0.119 RESID 11 (Y): H 8.000 8.000 8.790 -0.790 RESID 12 (E): N 121.360 121.360 126.198 -4.838 RESID 12 (E): HA 4.200 4.200 4.686 -0.486 RESID 12 (E): C 172.720 172.720 174.501 -1.781 RESID 12 (E): CA 55.700 55.700 54.418 1.282 RESID 12 (E): CB 30.400 30.400 33.503 -3.103 RESID 12 (E): H 7.870 7.870 8.631 -0.761 RESID 13 (R): N 118.180 118.180 119.082 -0.902 RESID 13 (R): HA 4.870 4.870 4.759 0.111 RESID 13 (R): C 174.680 174.680 174.084 0.596 RESID 13 (R): CA 55.800 55.800 55.406 0.394 RESID 13 (R): CB 35.360 35.360 32.959 2.401 RESID 13 (R): H 7.290 7.290 8.309 -1.019 RESID 14 (L): N 131.070 131.070 122.605 8.465 RESID 14 (L): HA 4.390 4.390 4.851 -0.461 RESID 14 (L): C 172.930 172.930 174.963 -2.033 RESID 14 (L): CA 56.400 56.400 53.582 2.818 RESID 14 (L): CB 47.800 47.800 44.868 2.932 RESID 14 (L): H 8.010 8.010 9.096 -1.086 RESID 15 (S): N 118.940 118.940 118.065 0.875 RESID 15 (S): HA 4.520 4.520 4.626 -0.106 RESID 15 (S): C 175.380 175.380 175.563 -0.183 RESID 15 (S): CA 58.300 58.300 58.506 -0.206 RESID 15 (S): CB 65.300 65.300 64.387 0.913 RESID 15 (S): H 8.580 8.580 8.668 -0.088 RESID 16 (R): N 123.190 123.190 126.622 -3.432 RESID 16 (R): HA 3.960 3.960 4.206 -0.246 RESID 16 (R): C 177.410 177.410 176.476 0.934 RESID 16 (R): CA 59.500 59.500 58.060 1.440 RESID 16 (R): CB 30.400 30.400 30.307 0.093 RESID 16 (R): H 8.980 8.980 8.861 0.119 RESID 17 (D): N 115.110 115.110 118.040 -2.930 RESID 17 (D): HA 4.300 4.300 4.498 -0.198 RESID 17 (D): C 176.090 176.090 175.537 0.553 RESID 17 (D): CA 54.600 54.600 54.793 -0.193 RESID 17 (D): CB 40.100 40.100 40.574 -0.474 RESID 17 (D): H 8.160 8.160 8.093 0.067 RESID 18 (D): N 119.390 119.390 118.274 1.116 RESID 18 (D): HA 4.300 4.300 4.361 -0.061 RESID 18 (D): C 175.750 175.750 175.733 0.017 RESID 18 (D): CA 56.300 56.300 54.708 1.592 RESID 18 (D): CB 42.740 42.740 40.521 2.219 RESID 18 (D): H 7.240 7.240 7.702 -0.462 RESID 19 (D): N 117.850 117.850 118.308 -0.458 RESID 19 (D): HA 4.230 4.230 4.538 -0.308 RESID 19 (D): C 175.300 175.300 175.525 -0.225 RESID 19 (D): CA 56.030 56.030 54.536 1.494 RESID 19 (D): CB 41.060 41.060 40.760 0.300 RESID 19 (D): H 8.000 8.000 8.681 -0.681 RESID 20 (L): N 120.230 120.230 118.756 1.474 RESID 20 (L): HA 4.380 4.380 4.609 -0.229 RESID 20 (L): C 176.830 176.830 176.694 0.136 RESID 20 (L): CA 55.100 55.100 54.895 0.205 RESID 20 (L): CB 43.480 43.480 42.784 0.696 RESID 20 (L): H 7.960 7.960 7.439 0.521 RESID 21 (T): N 113.040 113.040 112.979 0.061 RESID 21 (T): HA 4.290 4.290 4.033 0.257 RESID 21 (T): C 174.900 174.900 174.362 0.538 RESID 21 (T): CA 61.970 61.970 62.709 -0.739 RESID 21 (T): CB 71.200 71.200 67.471 3.729 RESID 21 (T): H 8.070 8.070 7.968 0.102 RESID 22 (G): N 110.100 110.100 114.643 -4.543 RESID 22 (G): C 175.110 175.110 174.114 0.996 RESID 22 (G): CA 45.970 45.970 46.123 -0.153 RESID 22 (G): H 8.230 8.230 8.198 0.032 RESID 23 (E): N 121.940 121.940 121.506 0.434 RESID 23 (E): HA 4.000 4.000 4.377 -0.377 RESID 23 (E): C 178.200 178.200 177.151 1.049 RESID 23 (E): CA 58.900 58.900 57.675 1.225 RESID 23 (E): CB 30.600 30.600 29.805 0.794 RESID 23 (E): H 8.550 8.550 8.618 -0.068 RESID 24 (S): N 114.930 114.930 112.601 2.329 RESID 24 (S): HA 3.990 3.990 4.313 -0.323 RESID 24 (S): C 174.000 174.000 173.665 0.335 RESID 24 (S): CA 61.610 61.610 58.983 2.627 RESID 24 (S): CB 63.600 63.600 63.286 0.314 RESID 24 (S): H 8.290 8.290 8.041 0.249 RESID 25 (N): N 117.820 117.820 116.049 1.771 RESID 25 (N): HA 4.730 4.730 4.762 -0.032 RESID 25 (N): C 174.380 174.380 174.318 0.062 RESID 25 (N): CA 53.100 53.100 52.567 0.533 RESID 25 (N): CB 40.800 40.800 38.506 2.294 RESID 25 (N): H 7.620 7.620 7.790 -0.170 RESID 26 (S): N 115.050 115.050 113.575 1.475 RESID 26 (S): HA 4.140 4.140 4.499 -0.359 RESID 26 (S): C 174.660 174.660 173.898 0.762 RESID 26 (S): CA 58.500 58.500 57.559 0.940 RESID 26 (S): CB 65.000 65.000 66.190 -1.190 RESID 26 (S): H 7.510 7.510 7.478 0.032 RESID 27 (I): N 124.200 124.200 122.918 1.282 RESID 27 (I): HA 3.460 3.460 4.057 -0.597 RESID 27 (I): C 177.540 177.540 178.070 -0.530 RESID 27 (I): CA 63.440 63.440 63.886 -0.446 RESID 27 (I): CB 36.400 36.400 37.647 -1.247 RESID 27 (I): H 8.960 8.960 8.702 0.258 RESID 28 (T): N 114.810 114.810 115.212 -0.402 RESID 28 (T): HA 3.510 3.510 4.074 -0.564 RESID 28 (T): C 176.210 176.210 176.151 0.059 RESID 28 (T): CA 67.300 67.300 66.694 0.606 RESID 28 (T): CB 69.240 69.240 68.466 0.774 RESID 28 (T): H 8.030 8.030 8.318 -0.288 RESID 29 (N): N 120.670 120.670 117.974 2.696 RESID 29 (N): HA 4.400 4.400 4.472 -0.072 RESID 29 (N): C 175.110 175.110 177.294 -2.184 RESID 29 (N): CA 57.100 57.100 57.105 -0.005 RESID 29 (N): CB 38.700 38.700 37.938 0.762 RESID 29 (N): H 7.640 7.640 8.414 -0.774 RESID 30 (Q): N 122.180 122.180 119.309 2.871 RESID 30 (Q): HA 3.850 3.850 4.083 -0.233 RESID 30 (Q): CA 61.510 61.510 58.885 2.625 RESID 30 (Q): CB 32.060 32.060 27.835 4.225 RESID 30 (Q): H 8.620 8.620 8.306 0.314 RESID 31 (K): N 116.860 116.860 119.926 -3.066 RESID 31 (K): HA 3.830 3.830 4.175 -0.345 RESID 31 (K): C 178.370 178.370 179.527 -1.157 RESID 31 (K): CA 61.300 61.300 60.064 1.236 RESID 31 (K): CB 33.580 33.580 32.138 1.442 RESID 31 (K): H 8.230 8.230 7.830 0.400 RESID 32 (K): N 117.720 117.720 119.404 -1.684 RESID 32 (K): HA 3.850 3.850 4.355 -0.505 RESID 32 (K): C 177.840 177.840 179.080 -1.240 RESID 32 (K): CA 60.200 60.200 59.526 0.674 RESID 32 (K): CB 33.500 33.500 32.260 1.240 RESID 32 (K): H 7.470 7.470 7.769 -0.299 RESID 33 (Y): N 120.230 120.230 121.768 -1.538 RESID 33 (Y): HA 4.140 4.140 4.124 0.016 RESID 33 (Y): C 178.990 178.990 177.690 1.300 RESID 33 (Y): CA 61.900 61.900 61.938 -0.038 RESID 33 (Y): CB 40.250 40.250 38.409 1.841 RESID 33 (Y): H 8.210 8.210 7.768 0.442 RESID 34 (L): N 117.680 117.680 117.319 0.361 RESID 34 (L): HA 3.780 3.780 3.846 -0.066 RESID 34 (L): C 178.370 178.370 179.343 -0.973 RESID 34 (L): CA 59.000 59.000 56.772 2.228 RESID 34 (L): CB 43.000 43.000 40.086 2.914 RESID 34 (L): H 8.270 8.270 7.986 0.284 RESID 35 (E): N 120.040 120.040 120.552 -0.512 RESID 35 (E): HA 3.600 3.600 3.952 -0.352 RESID 35 (E): C 178.480 178.480 178.853 -0.373 RESID 35 (E): CA 61.500 61.500 60.128 1.372 RESID 35 (E): CB 30.400 30.400 29.536 0.864 RESID 35 (E): H 8.490 8.490 8.170 0.320 RESID 36 (D): N 119.540 119.540 118.587 0.953 RESID 36 (D): HA 4.200 4.200 4.361 -0.161 RESID 36 (D): CA 58.400 58.400 57.828 0.572 RESID 36 (D): CB 41.400 41.400 40.900 0.500 RESID 36 (D): H 8.410 8.410 8.553 -0.143 RESID 37 (Y): N 120.120 120.120 120.385 -0.265 RESID 37 (Y): HA 3.580 3.580 4.135 -0.555 RESID 37 (Y): C 178.270 178.270 176.834 1.436 RESID 37 (Y): CA 63.000 63.000 61.186 1.814 RESID 37 (Y): CB 39.660 39.660 38.564 1.096 RESID 37 (Y): H 7.560 7.560 7.428 0.132 RESID 38 (A): N 122.290 122.290 121.052 1.238 RESID 38 (A): HA 3.920 3.920 4.346 -0.426 RESID 38 (A): C 178.770 178.770 179.832 -1.062 RESID 38 (A): CA 56.100 56.100 55.483 0.617 RESID 38 (A): CB 18.900 18.900 18.392 0.508 RESID 38 (A): H 8.740 8.740 8.925 -0.185 RESID 39 (R): N 117.070 117.070 116.924 0.146 RESID 39 (R): HA 3.940 3.940 4.084 -0.144 RESID 39 (R): C 180.550 180.550 178.258 2.292 RESID 39 (R): CA 60.200 60.200 58.232 1.968 RESID 39 (R): CB 30.600 30.600 30.012 0.588 RESID 39 (R): H 8.390 8.390 8.398 -0.008 RESID 40 (R): N 118.990 118.990 119.201 -0.211 RESID 40 (R): HA 3.850 3.850 4.066 -0.216 RESID 40 (R): C 177.010 177.010 177.747 -0.737 RESID 40 (R): CA 59.500 59.500 58.081 1.419 RESID 40 (R): CB 30.700 30.700 29.554 1.146 RESID 40 (R): H 8.030 8.030 7.738 0.292 RESID 41 (N): N 113.570 113.570 115.266 -1.696 RESID 41 (N): HA 4.320 4.320 4.441 -0.121 RESID 41 (N): C 173.550 173.550 175.621 -2.071 RESID 41 (N): CA 54.400 54.400 53.990 0.410 RESID 41 (N): CB 40.700 40.700 39.847 0.853 RESID 41 (N): H 7.020 7.020 7.986 -0.966 RESID 42 (G): N 106.670 106.670 107.926 -1.256 RESID 42 (G): C 174.120 174.120 173.436 0.684 RESID 42 (G): CA 47.300 47.300 44.654 2.646 RESID 42 (G): H 7.230 7.230 7.970 -0.740 RESID 43 (F): N 119.360 119.360 119.809 -0.449 RESID 43 (F): HA 4.340 4.340 4.690 -0.350 RESID 43 (F): C 174.900 174.900 175.436 -0.536 RESID 43 (F): CA 59.000 59.000 57.121 1.879 RESID 43 (F): CB 39.500 39.500 40.473 -0.973 RESID 43 (F): H 7.870 7.870 8.266 -0.396 RESID 44 (E): N 119.760 119.760 121.868 -2.108 RESID 44 (E): HA 4.370 4.370 4.533 -0.163 RESID 44 (E): C 175.870 175.870 176.299 -0.429 RESID 44 (E): CA 55.510 55.510 54.333 1.177 RESID 44 (E): CB 33.700 33.700 31.526 2.174 RESID 44 (E): H 8.510 8.510 8.766 -0.256 RESID 45 (N): N 118.280 118.280 115.546 2.734 RESID 45 (N): HA 4.160 4.160 4.344 -0.184 RESID 45 (N): C 174.730 174.730 174.174 0.556 RESID 45 (N): CA 54.200 54.200 54.310 -0.110 RESID 45 (N): CB 37.700 37.700 36.808 0.892 RESID 45 (N): H 8.710 8.710 8.805 -0.095 RESID 46 (I): N 117.440 117.440 118.838 -1.398 RESID 46 (I): HA 4.380 4.380 3.787 0.593 RESID 46 (I): C 177.370 177.370 175.454 1.916 RESID 46 (I): CA 62.300 62.300 62.301 -0.001 RESID 46 (I): CB 39.900 39.900 36.156 3.744 RESID 46 (I): H 7.840 7.840 8.122 -0.282 RESID 47 (R): N 126.600 126.600 128.437 -1.837 RESID 47 (R): HA 4.250 4.250 4.312 -0.062 RESID 47 (R): C 173.900 173.900 174.783 -0.883 RESID 47 (R): CA 55.900 55.900 54.568 1.332 RESID 47 (R): CB 35.100 35.100 31.198 3.901 RESID 47 (R): H 8.440 8.440 7.897 0.543 RESID 48 (H): N 122.600 122.600 124.276 -1.676 RESID 48 (H): HA 5.180 5.180 4.740 0.440 RESID 48 (H): C 175.370 175.370 174.884 0.486 RESID 48 (H): CA 57.500 57.500 55.758 1.742 RESID 48 (H): CB 32.500 32.500 29.920 2.580 RESID 48 (H): H 8.530 8.530 8.727 -0.197 RESID 49 (F): N 124.090 124.090 126.759 -2.669 RESID 49 (F): HA 4.480 4.480 4.816 -0.336 RESID 49 (F): C 173.760 173.760 174.985 -1.225 RESID 49 (F): CA 58.400 58.400 56.353 2.047 RESID 49 (F): CB 42.500 42.500 38.862 3.638 RESID 49 (F): H 9.340 9.340 9.614 -0.274 RESID 50 (T): N 117.900 117.900 117.904 -0.004 RESID 50 (T): HA 4.720 4.720 4.861 -0.141 RESID 50 (T): C 172.640 172.640 174.110 -1.470 RESID 50 (T): CA 63.200 63.200 62.224 0.976 RESID 50 (T): CB 72.300 72.300 70.282 2.018 RESID 50 (T): H 8.530 8.530 8.357 0.173 RESID 51 (D): N 127.240 127.240 125.218 2.022 RESID 51 (D): HA 5.270 5.270 4.474 0.796 RESID 51 (D): C 173.530 173.530 173.933 -0.403 RESID 51 (D): CA 55.000 55.000 52.850 2.150 RESID 51 (D): CB 44.300 44.300 43.398 0.902 RESID 51 (D): H 8.560 8.560 8.534 0.026 RESID 52 (D): N 125.700 125.700 123.978 1.722 RESID 52 (D): HA 4.510 4.510 4.454 0.056 RESID 52 (D): C 175.090 175.090 175.597 -0.507 RESID 52 (D): CA 54.850 54.850 54.203 0.647 RESID 52 (D): CB 42.100 42.100 42.420 -0.320 RESID 52 (D): H 9.210 9.210 7.037 2.173 RESID 53 (G): N 113.640 113.640 112.310 1.330 RESID 53 (G): C 173.950 173.950 174.887 -0.937 RESID 53 (G): CA 46.600 46.600 45.869 0.731 RESID 53 (G): H 8.660 8.660 8.276 0.384 RESID 54 (F): N 116.490 116.490 120.829 -4.339 RESID 54 (F): HA 4.480 4.480 4.627 -0.147 RESID 54 (F): C 174.240 174.240 176.837 -2.597 RESID 54 (F): CA 58.200 58.200 55.996 2.204 RESID 54 (F): CB 42.900 42.900 38.602 4.298 RESID 54 (F): H 6.780 6.780 8.142 -1.362 RESID 55 (S): N 118.160 118.160 120.623 -2.463 RESID 55 (S): HA 4.190 4.190 4.604 -0.414 RESID 55 (S): C 175.490 175.490 175.293 0.197 RESID 55 (S): CA 59.000 59.000 58.165 0.835 RESID 55 (S): CB 63.600 63.600 65.023 -1.423 RESID 55 (S): H 8.620 8.620 8.867 -0.247 RESID 56 (G): N 113.640 113.640 109.936 3.704 RESID 56 (G): CA 45.800 45.800 45.016 0.784 RESID 56 (G): H 8.990 8.990 8.677 0.313 RESID 57 (V): N 118.020 118.020 116.091 1.929 RESID 57 (V): HA 3.620 3.620 4.174 -0.554 RESID 57 (V): C 173.800 173.800 175.450 -1.650 RESID 57 (V): CA 64.550 64.550 61.348 3.202 RESID 57 (V): CB 32.610 32.610 32.526 0.084 RESID 57 (V): H 8.250 8.250 7.413 0.837 RESID 58 (N): N 112.780 112.780 117.947 -5.167 RESID 58 (N): HA 4.480 4.480 3.894 0.586 RESID 58 (N): C 174.310 174.310 174.362 -0.052 RESID 58 (N): CA 52.520 52.520 53.656 -1.135 RESID 58 (N): CB 41.900 41.900 36.966 4.934 RESID 58 (N): H 6.830 6.830 7.894 -1.064 RESID 59 (F): N 118.570 118.570 119.158 -0.588 RESID 59 (F): HA 3.940 3.940 2.944 0.996 RESID 59 (F): C 175.310 175.310 175.328 -0.018 RESID 59 (F): CA 59.300 59.300 58.542 0.758 RESID 59 (F): CB 38.600 38.600 38.025 0.575 RESID 59 (F): H 8.950 8.950 7.756 1.194 RESID 60 (N): N 124.690 124.690 115.688 9.002 RESID 60 (N): HA 4.730 4.730 4.531 0.199 RESID 60 (N): C 172.860 172.860 173.714 -0.854 RESID 60 (N): CA 53.000 53.000 53.674 -0.674 RESID 60 (N): CB 37.100 37.100 38.127 -1.026 RESID 60 (N): H 8.620 8.620 8.449 0.171 RESID 61 (R): N 119.260 119.260 117.620 1.640 RESID 61 (R): HA 4.400 4.400 4.713 -0.313 RESID 61 (R): CA 50.590 50.590 53.612 -3.022 RESID 61 (R): CB 32.060 32.060 30.220 1.840 RESID 61 (R): H 7.440 7.440 7.910 -0.470 RESID 62 (P): HA 4.150 4.150 4.355 -0.205 RESID 62 (P): C 179.790 179.790 178.602 1.188 RESID 62 (P): CA 66.200 66.200 65.964 0.236 RESID 62 (P): CB 32.900 32.900 31.936 0.964 RESID 63 (G): N 117.020 117.020 106.992 10.028 RESID 63 (G): C 176.580 176.580 176.495 0.085 RESID 63 (G): CA 47.700 47.700 47.367 0.333 RESID 63 (G): H 10.740 10.740 8.967 1.773 RESID 64 (F): N 125.390 125.390 122.365 3.025 RESID 64 (F): HA 3.560 3.560 3.950 -0.390 RESID 64 (F): C 176.330 176.330 176.448 -0.118 RESID 64 (F): CA 63.300 63.300 60.051 3.249 RESID 64 (F): CB 40.600 40.600 38.780 1.820 RESID 64 (F): H 9.180 9.180 7.973 1.207 RESID 65 (Q): N 115.560 115.560 118.686 -3.126 RESID 65 (Q): HA 3.690 3.690 3.847 -0.157 RESID 65 (Q): C 179.240 179.240 178.679 0.561 RESID 65 (Q): CA 60.100 60.100 59.072 1.028 RESID 65 (Q): CB 28.400 28.400 28.244 0.156 RESID 65 (Q): H 8.480 8.480 8.878 -0.398 RESID 66 (S): N 116.700 116.700 115.340 1.360 RESID 66 (S): HA 4.080 4.080 4.236 -0.156 RESID 66 (S): C 175.920 175.920 176.068 -0.148 RESID 66 (S): CA 62.930 62.930 62.196 0.734 RESID 66 (S): CB 63.880 63.880 63.361 0.519 RESID 66 (S): H 8.010 8.010 7.557 0.453 RESID 67 (L): N 124.100 124.100 122.720 1.380 RESID 67 (L): HA 2.820 2.820 2.560 0.260 RESID 67 (L): C 177.790 177.790 177.862 -0.072 RESID 67 (L): CA 58.400 58.400 57.034 1.366 RESID 67 (L): CB 41.100 41.100 40.597 0.503 RESID 67 (L): H 7.830 7.830 7.187 0.643 RESID 68 (I): N 118.610 118.610 118.957 -0.347 RESID 68 (I): HA 3.240 3.240 3.365 -0.125 RESID 68 (I): C 177.730 177.730 176.978 0.752 RESID 68 (I): CA 62.100 62.100 63.331 -1.231 RESID 68 (I): CB 35.100 35.100 37.176 -2.076 RESID 68 (I): H 8.030 8.030 8.295 -0.265 RESID 69 (K): N 120.680 120.680 120.652 0.028 RESID 69 (K): HA 3.900 3.900 4.173 -0.273 RESID 69 (K): C 180.050 180.050 178.671 1.379 RESID 69 (K): CA 60.800 60.800 59.633 1.167 RESID 69 (K): CB 32.600 32.600 31.828 0.772 RESID 69 (K): H 7.500 7.500 7.808 -0.308 RESID 70 (E): N 118.700 118.700 118.677 0.023 RESID 70 (E): HA 4.060 4.060 4.109 -0.049 RESID 70 (E): C 178.860 178.860 178.835 0.025 RESID 70 (E): CA 59.500 59.500 58.760 0.740 RESID 70 (E): CB 29.700 29.700 29.325 0.375 RESID 70 (E): H 7.300 7.300 7.580 -0.280 RESID 71 (V): N 121.570 121.570 119.598 1.972 RESID 71 (V): HA 3.480 3.480 3.437 0.043 RESID 71 (V): C 180.380 180.380 178.477 1.903 RESID 71 (V): CA 66.100 66.100 66.281 -0.181 RESID 71 (V): CB 32.200 32.200 31.281 0.919 RESID 71 (V): H 8.380 8.380 7.435 0.945 RESID 72 (E): N 120.090 120.090 121.239 -1.149 RESID 72 (E): HA 3.560 3.560 4.021 -0.461 RESID 72 (E): C 177.470 177.470 178.117 -0.647 RESID 72 (E): CA 60.800 60.800 59.124 1.676 RESID 72 (E): CB 30.440 30.440 28.957 1.483 RESID 72 (E): H 9.010 9.010 8.610 0.400 RESID 73 (A): N 118.560 118.560 120.632 -2.072 RESID 73 (A): HA 4.120 4.120 4.328 -0.208 RESID 73 (A): C 177.350 177.350 177.892 -0.542 RESID 73 (A): CA 53.400 53.400 52.019 1.381 RESID 73 (A): CB 20.000 20.000 18.962 1.038 RESID 73 (A): H 7.320 7.320 7.677 -0.357 RESID 74 (G): N 105.060 105.060 106.706 -1.646 RESID 74 (G): C 176.280 176.280 174.353 1.927 RESID 74 (G): CA 46.500 46.500 45.190 1.310 RESID 74 (G): H 7.690 7.690 7.458 0.232 RESID 75 (N): N 115.690 115.690 116.827 -1.137 RESID 75 (N): HA 4.700 4.700 4.799 -0.099 RESID 75 (N): C 174.100 174.100 175.748 -1.648 RESID 75 (N): CA 54.400 54.400 53.555 0.845 RESID 75 (N): CB 40.600 40.600 40.096 0.504 RESID 75 (N): H 7.710 7.710 8.543 -0.833 RESID 76 (V): N 120.710 120.710 123.586 -2.876 RESID 76 (V): HA 3.950 3.950 3.975 -0.025 RESID 76 (V): C 173.190 173.190 175.606 -2.416 RESID 76 (V): CA 62.700 62.700 63.233 -0.533 RESID 76 (V): CB 34.200 34.200 30.984 3.216 RESID 76 (V): H 8.150 8.150 7.154 0.996 RESID 77 (E): N 127.930 127.930 125.794 2.136 RESID 77 (E): HA 4.320 4.320 4.495 -0.175 RESID 77 (E): C 175.850 175.850 176.006 -0.156 RESID 77 (E): CA 58.600 58.600 56.607 1.993 RESID 77 (E): CB 32.100 32.100 30.820 1.280 RESID 77 (E): H 9.040 9.040 9.220 -0.180 RESID 78 (T): N 115.080 115.080 114.031 1.049 RESID 78 (T): HA 5.010 5.010 4.757 0.253 RESID 78 (T): C 170.340 170.340 172.009 -1.669 RESID 78 (T): CA 61.500 61.500 61.753 -0.253 RESID 78 (T): CB 72.100 72.100 71.940 0.160 RESID 78 (T): H 7.150 7.150 7.405 -0.255 RESID 79 (L): N 130.190 130.190 124.847 5.343 RESID 79 (L): HA 5.110 5.110 4.911 0.199 RESID 79 (L): C 172.640 172.640 173.956 -1.316 RESID 79 (L): CA 54.200 54.200 53.408 0.792 RESID 79 (L): CB 46.300 46.300 44.892 1.407 RESID 79 (L): H 8.810 8.810 8.525 0.285 RESID 80 (I): N 125.290 125.290 127.426 -2.136 RESID 80 (I): HA 4.890 4.890 4.023 0.867 RESID 80 (I): C 174.260 174.260 173.824 0.436 RESID 80 (I): CA 60.500 60.500 59.986 0.514 RESID 80 (I): CB 40.600 40.600 39.311 1.289 RESID 80 (I): H 8.760 8.760 9.187 -0.427 RESID 81 (V): N 114.530 114.530 126.345 -11.815 RESID 81 (V): HA 4.910 4.910 4.801 0.109 RESID 81 (V): C 175.310 175.310 176.359 -1.049 RESID 81 (V): CA 59.100 59.100 59.157 -0.057 RESID 81 (V): CB 37.600 37.600 35.387 2.213 RESID 81 (V): H 8.030 8.030 8.663 -0.633 RESID 82 (K): N 122.730 122.730 123.784 -1.054 RESID 82 (K): HA 3.650 3.650 4.040 -0.390 RESID 82 (K): C 174.470 174.470 175.124 -0.654 RESID 82 (K): CA 61.500 61.500 58.809 2.691 RESID 82 (K): CB 34.300 34.300 32.861 1.439 RESID 82 (K): H 9.540 9.540 9.022 0.518 RESID 83 (D): N 108.020 108.020 110.829 -2.809 RESID 83 (D): HA 4.560 4.560 4.678 -0.118 RESID 83 (D): C 175.310 175.310 176.424 -1.114 RESID 83 (D): CA 53.800 53.800 52.756 1.044 RESID 83 (D): CB 44.400 44.400 42.330 2.070 RESID 83 (D): H 7.080 7.080 7.513 -0.433 RESID 84 (M): N 120.990 120.990 118.640 2.350 RESID 84 (M): HA 4.190 4.190 4.302 -0.112 RESID 84 (M): C 177.910 177.910 177.883 0.027 RESID 84 (M): CA 59.000 59.000 56.990 2.010 RESID 84 (M): CB 32.460 32.460 31.231 1.229 RESID 84 (M): H 9.290 9.290 9.057 0.233 RESID 85 (S): N 113.930 113.930 115.928 -1.998 RESID 85 (S): HA 4.310 4.310 4.189 0.120 RESID 85 (S): C 177.010 177.010 176.487 0.523 RESID 85 (S): CA 61.700 61.700 61.192 0.508 RESID 85 (S): CB 63.900 63.900 62.861 1.039 RESID 85 (S): H 8.520 8.520 7.971 0.549 RESID 86 (R): N 120.920 120.920 122.487 -1.567 RESID 86 (R): HA 3.720 3.720 4.025 -0.305 RESID 86 (R): C 179.510 179.510 178.792 0.718 RESID 86 (R): CA 59.360 59.360 58.965 0.395 RESID 86 (R): CB 33.580 33.580 29.877 3.703 RESID 86 (R): H 7.990 7.990 8.012 -0.022 RESID 87 (L): N 117.290 117.290 117.410 -0.120 RESID 87 (L): HA 3.910 3.910 4.005 -0.095 RESID 87 (L): C 177.080 177.080 176.548 0.532 RESID 87 (L): CA 59.100 59.100 56.763 2.337 RESID 87 (L): CB 43.700 43.700 43.227 0.473 RESID 87 (L): H 7.400 7.400 8.236 -0.836 RESID 88 (G): N 102.420 102.420 103.441 -1.021 RESID 88 (G): C 169.840 169.840 173.202 -3.362 RESID 88 (G): CA 46.200 46.200 44.545 1.655 RESID 88 (G): H 7.430 7.430 7.538 -0.108 RESID 89 (R): N 115.910 115.910 118.882 -2.972 RESID 89 (R): HA 4.040 4.040 4.249 -0.209 RESID 89 (R): C 177.540 177.540 176.427 1.113 RESID 89 (R): CA 57.000 57.000 57.110 -0.110 RESID 89 (R): CB 32.610 32.610 30.448 2.162 RESID 89 (R): H 7.160 7.160 8.580 -1.420 RESID 90 (N): N 117.420 117.420 120.100 -2.680 RESID 90 (N): HA 4.620 4.620 4.642 -0.022 RESID 90 (N): C 175.420 175.420 175.342 0.078 RESID 90 (N): CA 53.350 53.350 53.096 0.254 RESID 90 (N): CB 39.460 39.460 37.038 2.422 RESID 90 (N): H 7.930 7.930 8.465 -0.535 RESID 91 (Y): N 126.420 126.420 124.752 1.668 RESID 91 (Y): HA 3.990 3.990 4.213 -0.223 RESID 91 (Y): C 177.470 177.470 176.779 0.691 RESID 91 (Y): CA 61.970 61.970 61.475 0.495 RESID 91 (Y): CB 38.290 38.290 38.595 -0.305 RESID 91 (Y): H 8.590 8.590 8.361 0.229 RESID 92 (L): N 121.090 121.090 120.258 0.832 RESID 92 (L): HA 3.840 3.840 3.931 -0.091 RESID 92 (L): C 179.580 179.580 178.718 0.862 RESID 92 (L): CA 58.500 58.500 58.546 -0.046 RESID 92 (L): CB 42.200 42.200 41.178 1.022 RESID 92 (L): H 7.860 7.860 8.139 -0.279 RESID 93 (Q): N 117.490 117.490 118.302 -0.812 RESID 93 (Q): HA 3.940 3.940 3.925 0.015 RESID 93 (Q): C 178.630 178.630 178.925 -0.295 RESID 93 (Q): CA 58.800 58.800 58.661 0.139 RESID 93 (Q): CB 30.100 30.100 28.256 1.844 RESID 93 (Q): H 7.350 7.350 7.799 -0.449 RESID 94 (V): N 118.580 118.580 119.521 -0.941 RESID 94 (V): HA 3.520 3.520 3.985 -0.465 RESID 94 (V): C 177.420 177.420 177.803 -0.383 RESID 94 (V): CA 67.500 67.500 67.368 0.132 RESID 94 (V): CB 32.800 32.800 31.561 1.239 RESID 94 (V): H 8.230 8.230 8.570 -0.340 RESID 95 (G): N 106.450 106.450 107.331 -0.881 RESID 95 (G): C 174.810 174.810 175.476 -0.666 RESID 95 (G): CA 46.800 46.800 46.740 0.060 RESID 95 (G): H 7.760 7.760 7.762 -0.002 RESID 96 (F): N 120.590 120.590 123.170 -2.580 RESID 96 (F): HA 3.790 3.790 3.879 -0.089 RESID 96 (F): C 176.780 176.780 176.514 0.266 RESID 96 (F): CA 62.100 62.100 60.682 1.418 RESID 96 (F): CB 39.300 39.300 38.618 0.682 RESID 96 (F): H 7.000 7.000 7.879 -0.879 RESID 97 (Y): N 116.700 116.700 117.150 -0.450 RESID 97 (Y): HA 2.930 2.930 3.844 -0.914 RESID 97 (Y): C 175.500 175.500 177.185 -1.685 RESID 97 (Y): CA 62.700 62.700 62.522 0.179 RESID 97 (Y): CB 37.800 37.800 37.207 0.593 RESID 97 (Y): H 7.030 7.030 7.913 -0.883 RESID 98 (T): N 104.710 104.710 109.712 -5.002 RESID 98 (T): HA 3.390 3.390 3.464 -0.074 RESID 98 (T): C 176.830 176.830 175.649 1.181 RESID 98 (T): CA 65.200 65.200 64.893 0.307 RESID 98 (T): CB 68.800 68.800 68.430 0.370 RESID 98 (T): H 7.540 7.540 7.265 0.275 RESID 99 (E): N 116.670 116.670 119.220 -2.550 RESID 99 (E): HA 4.210 4.210 4.226 -0.016 RESID 99 (E): C 176.820 176.820 177.389 -0.569 RESID 99 (E): CA 57.200 57.200 58.058 -0.858 RESID 99 (E): CB 30.700 30.700 29.948 0.752 RESID 99 (E): H 8.390 8.390 8.319 0.071 RESID 100 (V): N 117.330 117.330 118.276 -0.946 RESID 100 (V): HA 3.820 3.820 3.993 -0.173 RESID 100 (V): C 176.200 176.200 176.399 -0.199 RESID 100 (V): CA 65.000 65.000 63.111 1.889 RESID 100 (V): CB 32.700 32.700 32.817 -0.117 RESID 100 (V): H 6.590 6.590 7.499 -0.909 RESID 101 (L): N 120.390 120.390 121.121 -0.731 RESID 101 (L): HA 3.620 3.620 3.934 -0.314 RESID 101 (L): C 177.510 177.510 179.421 -1.911 RESID 101 (L): CA 59.700 59.700 58.037 1.663 RESID 101 (L): CB 43.110 43.110 41.184 1.925 RESID 101 (L): H 7.180 7.180 7.728 -0.548 RESID 102 (F): N 114.030 114.030 118.100 -4.070 RESID 102 (F): HA 4.350 4.350 4.456 -0.106 RESID 102 (F): CA 59.610 59.610 60.593 -0.983 RESID 102 (F): CB 33.770 33.770 35.278 -1.508 RESID 102 (F): H 8.660 8.660 9.218 -0.558 RESID 103 (P): HA 4.230 4.230 4.116 0.114 RESID 103 (P): C 180.710 180.710 178.968 1.742 RESID 103 (P): CA 66.800 66.800 66.123 0.678 RESID 103 (P): CB 31.660 31.660 31.129 0.531 RESID 104 (Q): N 117.110 117.110 116.724 0.386 RESID 104 (Q): HA 3.880 3.880 4.038 -0.158 RESID 104 (Q): C 177.700 177.700 177.197 0.503 RESID 104 (Q): CA 59.700 59.700 58.233 1.466 RESID 104 (Q): CB 29.400 29.400 28.391 1.009 RESID 104 (Q): H 7.290 7.290 7.966 -0.676 RESID 105 (K): N 115.380 115.380 114.243 1.137 RESID 105 (K): HA 4.320 4.320 4.539 -0.219 RESID 105 (K): C 174.880 174.880 175.559 -0.679 RESID 105 (K): CA 53.800 53.800 54.506 -0.706 RESID 105 (K): CB 31.700 31.700 32.614 -0.914 RESID 105 (K): H 7.650 7.650 7.837 -0.187 RESID 106 (N): N 116.100 116.100 117.952 -1.852 RESID 106 (N): HA 4.140 4.140 4.296 -0.156 RESID 106 (N): C 173.400 173.400 173.442 -0.042 RESID 106 (N): CA 55.200 55.200 53.839 1.361 RESID 106 (N): CB 37.800 37.800 38.579 -0.779 RESID 106 (N): H 7.730 7.730 8.064 -0.334 RESID 107 (V): N 119.060 119.060 121.801 -2.741 RESID 107 (V): HA 3.730 3.730 4.393 -0.663 RESID 107 (V): C 175.280 175.280 175.578 -0.298 RESID 107 (V): CA 62.100 62.100 60.877 1.222 RESID 107 (V): CB 34.200 34.200 34.396 -0.196 RESID 107 (V): H 7.970 7.970 8.325 -0.355 RESID 108 (R): N 129.920 129.920 127.549 2.371 RESID 108 (R): HA 4.170 4.170 4.735 -0.565 RESID 108 (R): C 173.020 173.020 174.869 -1.849 RESID 108 (R): CA 56.690 56.690 54.823 1.867 RESID 108 (R): CB 31.100 31.100 31.241 -0.141 RESID 108 (R): H 8.230 8.230 8.267 -0.037 RESID 109 (F): N 129.390 129.390 124.792 4.598 RESID 109 (F): HA 5.110 5.110 4.953 0.157 RESID 109 (F): CA 57.130 57.130 58.458 -1.327 RESID 109 (F): CB 42.890 42.890 41.162 1.728 RESID 109 (F): H 8.550 8.550 8.840 -0.290 RESID 110 (L): N 130.220 130.220 126.264 3.956 RESID 110 (L): HA 4.090 4.090 4.829 -0.739 RESID 110 (L): C 172.360 172.360 173.910 -1.550 RESID 110 (L): CA 54.610 54.610 53.864 0.746 RESID 110 (L): CB 46.700 46.700 45.599 1.101 RESID 110 (L): H 8.290 8.290 8.869 -0.579 RESID 111 (A): N 123.890 123.890 130.019 -6.129 RESID 111 (A): HA 4.580 4.580 4.924 -0.344 RESID 111 (A): C 177.470 177.470 177.251 0.219 RESID 111 (A): CA 49.800 49.800 50.965 -1.165 RESID 111 (A): CB 20.000 20.000 19.826 0.174 RESID 111 (A): H 7.590 7.590 8.532 -0.942 RESID 112 (I): N 121.690 121.690 124.858 -3.168 RESID 112 (I): HA 3.140 3.140 3.632 -0.492 RESID 112 (I): C 177.350 177.350 177.582 -0.232 RESID 112 (I): CA 66.300 66.300 64.916 1.384 RESID 112 (I): CB 39.040 39.040 38.282 0.758 RESID 112 (I): H 7.700 7.700 8.448 -0.748 RESID 113 (N): N 116.220 116.220 116.705 -0.485 RESID 113 (N): HA 4.740 4.740 4.544 0.196 RESID 113 (N): C 175.110 175.110 175.351 -0.241 RESID 113 (N): CA 53.610 53.610 55.409 -1.799 RESID 113 (N): CB 39.660 39.660 39.152 0.508 RESID 113 (N): H 8.350 8.350 8.509 -0.159 RESID 114 (N): N 118.560 118.560 116.551 2.009 RESID 114 (N): HA 4.600 4.600 4.873 -0.273 RESID 114 (N): C 174.870 174.870 173.963 0.907 RESID 114 (N): CA 54.340 54.340 52.426 1.914 RESID 114 (N): CB 40.600 40.600 41.076 -0.476 RESID 114 (N): H 8.110 8.110 8.121 -0.011 RESID 115 (S): N 114.600 114.600 116.551 -1.951 RESID 115 (S): HA 4.320 4.320 4.325 -0.005 RESID 115 (S): C 174.120 174.120 175.353 -1.233 RESID 115 (S): CA 59.260 59.260 58.863 0.397 RESID 115 (S): CB 64.200 64.200 63.161 1.039 RESID 115 (S): H 8.010 8.010 8.544 -0.534 RESID 116 (I): N 121.020 121.020 126.276 -5.256 RESID 116 (I): HA 4.020 4.020 3.911 0.109 RESID 116 (I): C 175.590 175.590 175.913 -0.323 RESID 116 (I): CA 62.190 62.190 63.240 -1.050 RESID 116 (I): CB 39.900 39.900 37.916 1.984 RESID 116 (I): H 7.920 7.920 8.696 -0.776 RESID 117 (D): N 124.190 124.190 115.140 9.050 RESID 117 (D): HA 4.590 4.590 4.692 -0.102 RESID 117 (D): C 174.870 174.870 175.622 -0.752 RESID 117 (D): CA 54.780 54.780 53.988 0.792 RESID 117 (D): CB 42.490 42.490 41.516 0.974 RESID 117 (D): H 8.160 8.160 8.259 -0.099 RESID 118 (S): N 116.920 116.920 115.668 1.252 RESID 118 (S): HA 4.250 4.250 4.380 -0.130 RESID 118 (S): C 174.260 174.260 174.880 -0.620 RESID 118 (S): CA 59.770 59.770 58.650 1.120 RESID 118 (S): CB 64.500 64.500 64.128 0.372 RESID 118 (S): H 8.220 8.220 7.960 0.260 RESID 119 (N): N 120.830 120.830 120.146 0.684 RESID 119 (N): HA 4.580 4.580 4.521 0.059 RESID 119 (N): C 174.120 174.120 174.819 -0.699 RESID 119 (N): CA 54.200 54.200 54.013 0.187 RESID 119 (N): CB 39.700 39.700 39.027 0.673 RESID 119 (N): H 8.330 8.330 8.550 -0.220 N HA C CA CB H RESID 3 (R): 4.289 -0.386 1.168 0.722 0.154 0.246 RESID 4 (T): 0.870 -0.228 1.007 0.342 0.809 0.116 RESID 5 (S): 0.665 0.026 -0.464 -0.266 1.775 -0.455 RESID 6 (R): -0.871 -0.433 0.646 2.145 2.110 -0.076 RESID 7 (I): 1.921 0.077 3.152 1.915 0.722 -0.047 RESID 8 (T): 3.161 -0.062 -0.765 1.465 -1.268 0.118 RESID 9 (A): 1.132 -0.255 -0.819 0.845 2.343 0.125 RESID 10 (L): -3.323 -0.216 -0.173 -0.020 -2.744 -0.216 RESID 11 (Y): -6.490 0.112 0.669 2.128 0.119 -0.790 RESID 12 (E): -4.838 -0.486 -1.781 1.282 -3.103 -0.761 RESID 13 (R): -0.902 0.111 0.596 0.394 2.401 -1.019 RESID 14 (L): 8.465 -0.461 -2.033 2.818 2.932 -1.086 RESID 15 (S): 0.875 -0.106 -0.183 -0.206 0.913 -0.088 RESID 16 (R): -3.432 -0.246 0.934 1.440 0.093 0.119 RESID 17 (D): -2.930 -0.198 0.553 -0.193 -0.474 0.067 RESID 18 (D): 1.116 -0.061 0.017 1.592 2.219 -0.462 RESID 19 (D): -0.458 -0.308 -0.225 1.494 0.300 -0.681 RESID 20 (L): 1.474 -0.229 0.136 0.205 0.696 0.521 RESID 21 (T): 0.061 0.257 0.538 -0.739 3.729 0.102 RESID 22 (G): -4.543 ----- 0.996 -0.153 ----- 0.032 RESID 23 (E): 0.434 -0.377 1.049 1.225 0.794 -0.068 RESID 24 (S): 2.329 -0.323 0.335 2.627 0.314 0.249 RESID 25 (N): 1.771 -0.032 0.062 0.533 2.294 -0.170 RESID 26 (S): 1.475 -0.359 0.762 0.940 -1.190 0.032 RESID 27 (I): 1.282 -0.597 -0.530 -0.446 -1.247 0.258 RESID 28 (T): -0.402 -0.564 0.059 0.606 0.774 -0.288 RESID 29 (N): 2.696 -0.072 -2.184 -0.005 0.762 -0.774 RESID 30 (Q): 2.871 -0.233 ----- 2.625 4.225 0.314 RESID 31 (K): -3.066 -0.345 -1.157 1.236 1.442 0.400 RESID 32 (K): -1.684 -0.505 -1.240 0.674 1.240 -0.299 RESID 33 (Y): -1.538 0.016 1.300 -0.038 1.841 0.442 RESID 34 (L): 0.361 -0.066 -0.973 2.228 2.914 0.284 RESID 35 (E): -0.512 -0.352 -0.373 1.372 0.864 0.320 RESID 36 (D): 0.953 -0.161 ----- 0.572 0.500 -0.143 RESID 37 (Y): -0.265 -0.555 1.436 1.814 1.096 0.132 RESID 38 (A): 1.238 -0.426 -1.062 0.617 0.508 -0.185 RESID 39 (R): 0.146 -0.144 2.292 1.968 0.588 -0.008 RESID 40 (R): -0.211 -0.216 -0.737 1.419 1.146 0.292 RESID 41 (N): -1.696 -0.121 -2.071 0.410 0.853 -0.966 RESID 42 (G): -1.256 ----- 0.684 2.646 ----- -0.740 RESID 43 (F): -0.449 -0.350 -0.536 1.879 -0.973 -0.396 RESID 44 (E): -2.108 -0.163 -0.429 1.177 2.174 -0.256 RESID 45 (N): 2.734 -0.184 0.556 -0.110 0.892 -0.095 RESID 46 (I): -1.398 0.593 1.916 -0.001 3.744 -0.282 RESID 47 (R): -1.837 -0.062 -0.883 1.332 3.901 0.543 RESID 48 (H): -1.676 0.440 0.486 1.742 2.580 -0.197 RESID 49 (F): -2.669 -0.336 -1.225 2.047 3.638 -0.274 RESID 50 (T): -0.004 -0.141 -1.470 0.976 2.018 0.173 RESID 51 (D): 2.022 0.796 -0.403 2.150 0.902 0.026 RESID 52 (D): 1.722 0.056 -0.507 0.647 -0.320 2.173 RESID 53 (G): 1.330 ----- -0.937 0.731 ----- 0.384 RESID 54 (F): -4.339 -0.147 -2.597 2.204 4.298 -1.362 RESID 55 (S): -2.463 -0.414 0.197 0.835 -1.423 -0.247 RESID 56 (G): 3.704 ----- ----- 0.784 ----- 0.313 RESID 57 (V): 1.929 -0.554 -1.650 3.202 0.084 0.837 RESID 58 (N): -5.167 0.586 -0.052 -1.135 4.934 -1.064 RESID 59 (F): -0.588 0.996 -0.018 0.758 0.575 1.194 RESID 60 (N): 9.002 0.199 -0.854 -0.674 -1.026 0.171 RESID 61 (R): 1.640 -0.313 ----- -3.022 1.840 -0.470 RESID 62 (P): ----- -0.205 1.188 0.236 0.964 ----- RESID 63 (G): 10.028 ----- 0.085 0.333 ----- 1.773 RESID 64 (F): 3.025 -0.390 -0.118 3.249 1.820 1.207 RESID 65 (Q): -3.126 -0.157 0.561 1.028 0.156 -0.398 RESID 66 (S): 1.360 -0.156 -0.148 0.734 0.519 0.453 RESID 67 (L): 1.380 0.260 -0.072 1.366 0.503 0.643 RESID 68 (I): -0.347 -0.125 0.752 -1.231 -2.076 -0.265 RESID 69 (K): 0.028 -0.273 1.379 1.167 0.772 -0.308 RESID 70 (E): 0.023 -0.049 0.025 0.740 0.375 -0.280 RESID 71 (V): 1.972 0.043 1.903 -0.181 0.919 0.945 RESID 72 (E): -1.149 -0.461 -0.647 1.676 1.483 0.400 RESID 73 (A): -2.072 -0.208 -0.542 1.381 1.038 -0.357 RESID 74 (G): -1.646 ----- 1.927 1.310 ----- 0.232 RESID 75 (N): -1.137 -0.099 -1.648 0.845 0.504 -0.833 RESID 76 (V): -2.876 -0.025 -2.416 -0.533 3.216 0.996 RESID 77 (E): 2.136 -0.175 -0.156 1.993 1.280 -0.180 RESID 78 (T): 1.049 0.253 -1.669 -0.253 0.160 -0.255 RESID 79 (L): 5.343 0.199 -1.316 0.792 1.407 0.285 RESID 80 (I): -2.136 0.867 0.436 0.514 1.289 -0.427 RESID 81 (V): -11.815 0.109 -1.049 -0.057 2.213 -0.633 RESID 82 (K): -1.054 -0.390 -0.654 2.691 1.439 0.518 RESID 83 (D): -2.809 -0.118 -1.114 1.044 2.070 -0.433 RESID 84 (M): 2.350 -0.112 0.027 2.010 1.229 0.233 RESID 85 (S): -1.998 0.120 0.523 0.508 1.039 0.549 RESID 86 (R): -1.567 -0.305 0.718 0.395 3.703 -0.022 RESID 87 (L): -0.120 -0.095 0.532 2.337 0.473 -0.836 RESID 88 (G): -1.021 ----- -3.362 1.655 ----- -0.108 RESID 89 (R): -2.972 -0.209 1.113 -0.110 2.162 -1.420 RESID 90 (N): -2.680 -0.022 0.078 0.254 2.422 -0.535 RESID 91 (Y): 1.668 -0.223 0.691 0.495 -0.305 0.229 RESID 92 (L): 0.832 -0.091 0.862 -0.046 1.022 -0.279 RESID 93 (Q): -0.812 0.015 -0.295 0.139 1.844 -0.449 RESID 94 (V): -0.941 -0.465 -0.383 0.132 1.239 -0.340 RESID 95 (G): -0.881 ----- -0.666 0.060 ----- -0.002 RESID 96 (F): -2.580 -0.089 0.266 1.418 0.682 -0.879 RESID 97 (Y): -0.450 -0.914 -1.685 0.179 0.593 -0.883 RESID 98 (T): -5.002 -0.074 1.181 0.307 0.370 0.275 RESID 99 (E): -2.550 -0.016 -0.569 -0.858 0.752 0.071 RESID 100 (V): -0.946 -0.173 -0.199 1.889 -0.117 -0.909 RESID 101 (L): -0.731 -0.314 -1.911 1.663 1.925 -0.548 RESID 102 (F): -4.070 -0.106 ----- -0.983 -1.508 -0.558 RESID 103 (P): ----- 0.114 1.742 0.678 0.531 ----- RESID 104 (Q): 0.386 -0.158 0.503 1.466 1.009 -0.676 RESID 105 (K): 1.137 -0.219 -0.679 -0.706 -0.914 -0.187 RESID 106 (N): -1.852 -0.156 -0.042 1.361 -0.779 -0.334 RESID 107 (V): -2.741 -0.663 -0.298 1.222 -0.196 -0.355 RESID 108 (R): 2.371 -0.565 -1.849 1.867 -0.141 -0.037 RESID 109 (F): 4.598 0.157 ----- -1.327 1.728 -0.290 RESID 110 (L): 3.956 -0.739 -1.550 0.746 1.101 -0.579 RESID 111 (A): -6.129 -0.344 0.219 -1.165 0.174 -0.942 RESID 112 (I): -3.168 -0.492 -0.232 1.384 0.758 -0.748 RESID 113 (N): -0.485 0.196 -0.241 -1.799 0.508 -0.159 RESID 114 (N): 2.009 -0.273 0.907 1.914 -0.476 -0.011 RESID 115 (S): -1.951 -0.005 -1.233 0.397 1.039 -0.534 RESID 116 (I): -5.256 0.109 -0.323 -1.050 1.984 -0.776 RESID 117 (D): 9.050 -0.102 -0.752 0.792 0.974 -0.099 RESID 118 (S): 1.252 -0.130 -0.620 1.120 0.372 0.260 RESID 119 (N): 0.684 0.059 -0.699 0.187 0.673 -0.220 DATA CS_STAT_INFO N RMS: 3.114 ppm Count: 115 Average Difference: 0.190 +/- 3.122 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 126 Average Difference: 0.119 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.115 ppm Count: 112 Average Difference: 0.175 +/- 1.106 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 118 Average Difference: -0.799 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.713 ppm Count: 110 Average Difference: -0.972 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 115 Average Difference: 0.113 +/- 0.577 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.320 4.320 4.537 -0.217 RESID 2 (S): C 174.400 174.400 174.409 -0.009 RESID 2 (S): CA 59.200 59.200 58.199 1.001 RESID 2 (S): CB 64.800 64.800 63.971 0.829 RESID 3 (R): N 123.220 123.220 123.249 -0.029 RESID 3 (R): HA 4.230 4.230 4.220 0.010 RESID 3 (R): C 176.320 176.320 176.195 0.125 RESID 3 (R): CA 57.300 57.300 57.124 0.176 RESID 3 (R): CB 31.600 31.600 29.648 1.952 RESID 3 (R): H 8.590 8.590 8.478 0.112 RESID 4 (T): N 114.540 114.540 116.096 -1.556 RESID 4 (T): HA 4.270 4.270 4.472 -0.202 RESID 4 (T): C 173.880 173.880 174.738 -0.858 RESID 4 (T): CA 62.200 62.200 62.050 0.150 RESID 4 (T): CB 70.700 70.700 70.052 0.648 RESID 4 (T): H 8.090 8.090 8.153 -0.063 RESID 5 (S): N 117.410 117.410 120.249 -2.839 RESID 5 (S): HA 4.320 4.320 4.832 -0.512 RESID 5 (S): C 174.020 174.020 174.553 -0.533 RESID 5 (S): CA 58.900 58.900 57.781 1.119 RESID 5 (S): CB 64.700 64.700 64.395 0.305 RESID 5 (S): H 8.100 8.100 8.338 -0.238 RESID 6 (R): N 122.330 122.330 126.277 -3.947 RESID 6 (R): HA 4.290 4.290 4.524 -0.234 RESID 6 (R): C 176.850 176.850 175.654 1.196 RESID 6 (R): CA 57.400 57.400 55.227 2.173 RESID 6 (R): CB 33.400 33.400 30.898 2.502 RESID 6 (R): H 8.100 8.100 8.477 -0.377 RESID 7 (I): N 115.270 115.270 114.549 0.721 RESID 7 (I): HA 4.570 4.570 4.488 0.082 RESID 7 (I): C 177.060 177.060 173.644 3.416 RESID 7 (I): CA 62.230 62.230 60.469 1.761 RESID 7 (I): CB 42.180 42.180 41.535 0.645 RESID 7 (I): H 8.550 8.550 8.588 -0.038 RESID 8 (T): N 120.840 120.840 117.226 3.614 RESID 8 (T): HA 4.420 4.420 4.490 -0.070 RESID 8 (T): C 172.530 172.530 173.014 -0.484 RESID 8 (T): CA 63.100 63.100 61.718 1.381 RESID 8 (T): CB 69.000 69.000 70.875 -1.875 RESID 8 (T): H 8.030 8.030 7.871 0.159 RESID 9 (A): N 129.200 129.200 128.601 0.599 RESID 9 (A): HA 4.780 4.780 5.038 -0.258 RESID 9 (A): C 173.980 173.980 174.749 -0.769 RESID 9 (A): CA 51.300 51.300 50.499 0.801 RESID 9 (A): CB 23.400 23.400 20.738 2.663 RESID 9 (A): H 9.210 9.210 9.117 0.093 RESID 10 (L): N 124.830 124.830 128.163 -3.333 RESID 10 (L): HA 4.830 4.830 5.040 -0.210 RESID 10 (L): C 174.400 174.400 174.541 -0.141 RESID 10 (L): CA 53.800 53.800 53.741 0.059 RESID 10 (L): CB 41.500 41.500 43.896 -2.396 RESID 10 (L): H 8.720 8.720 8.926 -0.206 RESID 11 (Y): N 122.470 122.470 128.219 -5.749 RESID 11 (Y): HA 5.830 5.830 5.497 0.333 RESID 11 (Y): C 174.120 174.120 173.248 0.872 RESID 11 (Y): CA 57.100 57.100 56.060 1.040 RESID 11 (Y): CB 41.500 41.500 42.036 -0.536 RESID 11 (Y): H 8.000 8.000 8.663 -0.663 RESID 12 (E): N 121.360 121.360 126.040 -4.680 RESID 12 (E): HA 4.200 4.200 4.776 -0.576 RESID 12 (E): C 172.720 172.720 174.010 -1.290 RESID 12 (E): CA 55.700 55.700 55.069 0.631 RESID 12 (E): CB 30.400 30.400 34.478 -4.078 RESID 12 (E): H 7.870 7.870 8.253 -0.383 RESID 13 (R): N 118.180 118.180 120.388 -2.208 RESID 13 (R): HA 4.870 4.870 4.708 0.162 RESID 13 (R): C 174.680 174.680 173.339 1.341 RESID 13 (R): CA 55.800 55.800 55.447 0.353 RESID 13 (R): CB 35.360 35.360 33.253 2.107 RESID 13 (R): H 7.290 7.290 8.366 -1.076 RESID 14 (L): N 131.070 131.070 126.676 4.394 RESID 14 (L): HA 4.390 4.390 4.837 -0.447 RESID 14 (L): C 172.930 172.930 174.761 -1.831 RESID 14 (L): CA 56.400 56.400 54.033 2.367 RESID 14 (L): CB 47.800 47.800 45.380 2.420 RESID 14 (L): H 8.010 8.010 8.711 -0.701 RESID 15 (S): N 118.940 118.940 119.462 -0.522 RESID 15 (S): HA 4.520 4.520 4.592 -0.072 RESID 15 (S): C 175.380 175.380 174.980 0.400 RESID 15 (S): CA 58.300 58.300 57.276 1.024 RESID 15 (S): CB 65.300 65.300 64.236 1.064 RESID 15 (S): H 8.580 8.580 8.576 0.004 RESID 16 (R): N 123.190 123.190 127.260 -4.070 RESID 16 (R): HA 3.960 3.960 4.278 -0.318 RESID 16 (R): C 177.410 177.410 176.963 0.447 RESID 16 (R): CA 59.500 59.500 56.622 2.878 RESID 16 (R): CB 30.400 30.400 29.903 0.497 RESID 16 (R): H 8.980 8.980 8.954 0.026 RESID 17 (D): N 115.110 115.110 118.609 -3.499 RESID 17 (D): HA 4.300 4.300 4.607 -0.307 RESID 17 (D): C 176.090 176.090 176.441 -0.351 RESID 17 (D): CA 54.600 54.600 55.465 -0.865 RESID 17 (D): CB 40.100 40.100 40.989 -0.889 RESID 17 (D): H 8.160 8.160 7.784 0.377 RESID 18 (D): N 119.390 119.390 120.760 -1.370 RESID 18 (D): HA 4.300 4.300 4.686 -0.386 RESID 18 (D): C 175.750 175.750 175.916 -0.166 RESID 18 (D): CA 56.300 56.300 54.336 1.964 RESID 18 (D): CB 42.740 42.740 41.852 0.888 RESID 18 (D): H 7.240 7.240 7.556 -0.316 RESID 19 (D): N 117.850 117.850 119.355 -1.505 RESID 19 (D): HA 4.230 4.230 4.593 -0.363 RESID 19 (D): C 175.300 175.300 177.086 -1.786 RESID 19 (D): CA 56.030 56.030 54.583 1.447 RESID 19 (D): CB 41.060 41.060 40.947 0.113 RESID 19 (D): H 8.000 8.000 8.720 -0.720 RESID 20 (L): N 120.230 120.230 118.236 1.994 RESID 20 (L): HA 4.380 4.380 4.394 -0.014 RESID 20 (L): C 176.830 176.830 176.751 0.079 RESID 20 (L): CA 55.100 55.100 55.001 0.099 RESID 20 (L): CB 43.480 43.480 42.514 0.966 RESID 20 (L): H 7.960 7.960 7.566 0.394 RESID 21 (T): N 113.040 113.040 108.600 4.440 RESID 21 (T): HA 4.290 4.290 3.907 0.383 RESID 21 (T): C 174.900 174.900 174.391 0.509 RESID 21 (T): CA 61.970 61.970 62.885 -0.915 RESID 21 (T): CB 71.200 71.200 68.740 2.460 RESID 21 (T): H 8.070 8.070 7.722 0.348 RESID 22 (G): N 110.100 110.100 113.245 -3.145 RESID 22 (G): C 175.110 175.110 173.822 1.288 RESID 22 (G): CA 45.970 45.970 44.917 1.053 RESID 22 (G): H 8.230 8.230 7.678 0.552 RESID 23 (E): N 121.940 121.940 119.896 2.044 RESID 23 (E): HA 4.000 4.000 4.238 -0.238 RESID 23 (E): C 178.200 178.200 177.278 0.922 RESID 23 (E): CA 58.900 58.900 58.327 0.573 RESID 23 (E): CB 30.600 30.600 29.553 1.047 RESID 23 (E): H 8.550 8.550 8.651 -0.101 RESID 24 (S): N 114.930 114.930 110.658 4.272 RESID 24 (S): HA 3.990 3.990 4.320 -0.330 RESID 24 (S): C 174.000 174.000 173.170 0.830 RESID 24 (S): CA 61.610 61.610 58.438 3.172 RESID 24 (S): CB 63.600 63.600 63.239 0.361 RESID 24 (S): H 8.290 8.290 7.997 0.293 RESID 25 (N): N 117.820 117.820 118.618 -0.798 RESID 25 (N): HA 4.730 4.730 4.903 -0.173 RESID 25 (N): C 174.380 174.380 174.022 0.358 RESID 25 (N): CA 53.100 53.100 53.213 -0.113 RESID 25 (N): CB 40.800 40.800 40.201 0.599 RESID 25 (N): H 7.620 7.620 7.661 -0.041 RESID 26 (S): N 115.050 115.050 116.479 -1.429 RESID 26 (S): HA 4.140 4.140 4.475 -0.335 RESID 26 (S): C 174.660 174.660 173.851 0.809 RESID 26 (S): CA 58.500 58.500 58.360 0.140 RESID 26 (S): CB 65.000 65.000 64.358 0.642 RESID 26 (S): H 7.510 7.510 8.514 -1.004 RESID 27 (I): N 124.200 124.200 120.053 4.147 RESID 27 (I): HA 3.460 3.460 3.554 -0.094 RESID 27 (I): C 177.540 177.540 176.911 0.629 RESID 27 (I): CA 63.440 63.440 64.841 -1.401 RESID 27 (I): CB 36.400 36.400 35.844 0.556 RESID 27 (I): H 8.960 8.960 8.162 0.798 RESID 28 (T): N 114.810 114.810 116.368 -1.558 RESID 28 (T): HA 3.510 3.510 3.934 -0.424 RESID 28 (T): C 176.210 176.210 176.165 0.045 RESID 28 (T): CA 67.300 67.300 66.420 0.880 RESID 28 (T): CB 69.240 69.240 68.532 0.708 RESID 28 (T): H 8.030 8.030 8.185 -0.155 RESID 29 (N): N 120.670 120.670 118.650 2.020 RESID 29 (N): HA 4.400 4.400 4.577 -0.177 RESID 29 (N): C 175.110 175.110 177.690 -2.580 RESID 29 (N): CA 57.100 57.100 56.402 0.698 RESID 29 (N): CB 38.700 38.700 38.181 0.519 RESID 29 (N): H 7.640 7.640 7.565 0.075 RESID 30 (Q): N 122.180 122.180 119.252 2.928 RESID 30 (Q): HA 3.850 3.850 4.032 -0.182 RESID 30 (Q): CA 61.510 61.510 58.915 2.595 RESID 30 (Q): CB 32.060 32.060 28.170 3.890 RESID 30 (Q): H 8.620 8.620 7.788 0.832 RESID 31 (K): N 116.860 116.860 119.533 -2.673 RESID 31 (K): HA 3.830 3.830 4.159 -0.329 RESID 31 (K): C 178.370 178.370 179.274 -0.904 RESID 31 (K): CA 61.300 61.300 59.788 1.512 RESID 31 (K): CB 33.580 33.580 32.126 1.454 RESID 31 (K): H 8.230 8.230 8.283 -0.053 RESID 32 (K): N 117.720 117.720 118.982 -1.262 RESID 32 (K): HA 3.850 3.850 4.034 -0.184 RESID 32 (K): C 177.840 177.840 178.968 -1.128 RESID 32 (K): CA 60.200 60.200 59.478 0.722 RESID 32 (K): CB 33.500 33.500 32.320 1.180 RESID 32 (K): H 7.470 7.470 7.758 -0.288 RESID 33 (Y): N 120.230 120.230 121.323 -1.093 RESID 33 (Y): HA 4.140 4.140 4.148 -0.008 RESID 33 (Y): C 178.990 178.990 177.989 1.001 RESID 33 (Y): CA 61.900 61.900 62.036 -0.136 RESID 33 (Y): CB 40.250 40.250 38.494 1.756 RESID 33 (Y): H 8.210 8.210 7.730 0.480 RESID 34 (L): N 117.680 117.680 118.185 -0.505 RESID 34 (L): HA 3.780 3.780 3.967 -0.187 RESID 34 (L): C 178.370 178.370 179.162 -0.792 RESID 34 (L): CA 59.000 59.000 57.384 1.616 RESID 34 (L): CB 43.000 43.000 40.322 2.678 RESID 34 (L): H 8.270 8.270 8.105 0.165 RESID 35 (E): N 120.040 120.040 120.538 -0.498 RESID 35 (E): HA 3.600 3.600 3.981 -0.381 RESID 35 (E): C 178.480 178.480 178.767 -0.287 RESID 35 (E): CA 61.500 61.500 60.474 1.026 RESID 35 (E): CB 30.400 30.400 29.545 0.855 RESID 35 (E): H 8.490 8.490 8.258 0.232 RESID 36 (D): N 119.540 119.540 118.918 0.622 RESID 36 (D): HA 4.200 4.200 4.348 -0.148 RESID 36 (D): CA 58.400 58.400 57.957 0.443 RESID 36 (D): CB 41.400 41.400 40.830 0.570 RESID 36 (D): H 8.410 8.410 8.392 0.018 RESID 37 (Y): N 120.120 120.120 119.915 0.205 RESID 37 (Y): HA 3.580 3.580 4.184 -0.604 RESID 37 (Y): C 178.270 178.270 176.753 1.517 RESID 37 (Y): CA 63.000 63.000 60.963 2.037 RESID 37 (Y): CB 39.660 39.660 38.662 0.998 RESID 37 (Y): H 7.560 7.560 7.316 0.244 RESID 38 (A): N 122.290 122.290 121.112 1.178 RESID 38 (A): HA 3.920 3.920 4.298 -0.378 RESID 38 (A): C 178.770 178.770 179.820 -1.050 RESID 38 (A): CA 56.100 56.100 55.477 0.623 RESID 38 (A): CB 18.900 18.900 18.404 0.496 RESID 38 (A): H 8.740 8.740 9.044 -0.304 RESID 39 (R): N 117.070 117.070 116.910 0.160 RESID 39 (R): HA 3.940 3.940 4.083 -0.143 RESID 39 (R): C 180.550 180.550 178.236 2.314 RESID 39 (R): CA 60.200 60.200 58.261 1.939 RESID 39 (R): CB 30.600 30.600 30.030 0.570 RESID 39 (R): H 8.390 8.390 8.400 -0.010 RESID 40 (R): N 118.990 118.990 118.540 0.450 RESID 40 (R): HA 3.850 3.850 4.073 -0.223 RESID 40 (R): C 177.010 177.010 177.623 -0.613 RESID 40 (R): CA 59.500 59.500 58.141 1.359 RESID 40 (R): CB 30.700 30.700 29.624 1.076 RESID 40 (R): H 8.030 8.030 7.748 0.282 RESID 41 (N): N 113.570 113.570 115.822 -2.252 RESID 41 (N): HA 4.320 4.320 4.462 -0.142 RESID 41 (N): C 173.550 173.550 175.358 -1.808 RESID 41 (N): CA 54.400 54.400 53.896 0.504 RESID 41 (N): CB 40.700 40.700 40.143 0.557 RESID 41 (N): H 7.020 7.020 7.939 -0.919 RESID 42 (G): N 106.670 106.670 108.138 -1.468 RESID 42 (G): C 174.120 174.120 173.374 0.746 RESID 42 (G): CA 47.300 47.300 44.659 2.641 RESID 42 (G): H 7.230 7.230 7.966 -0.736 RESID 43 (F): N 119.360 119.360 119.725 -0.365 RESID 43 (F): HA 4.340 4.340 4.701 -0.361 RESID 43 (F): C 174.900 174.900 175.360 -0.460 RESID 43 (F): CA 59.000 59.000 56.998 2.002 RESID 43 (F): CB 39.500 39.500 40.584 -1.083 RESID 43 (F): H 7.870 7.870 8.216 -0.346 RESID 44 (E): N 119.760 119.760 121.845 -2.085 RESID 44 (E): HA 4.370 4.370 4.542 -0.172 RESID 44 (E): C 175.870 175.870 176.315 -0.445 RESID 44 (E): CA 55.510 55.510 54.368 1.142 RESID 44 (E): CB 33.700 33.700 31.572 2.128 RESID 44 (E): H 8.510 8.510 8.768 -0.258 RESID 45 (N): N 118.280 118.280 115.416 2.864 RESID 45 (N): HA 4.160 4.160 4.360 -0.200 RESID 45 (N): C 174.730 174.730 174.709 0.021 RESID 45 (N): CA 54.200 54.200 54.296 -0.096 RESID 45 (N): CB 37.700 37.700 36.834 0.866 RESID 45 (N): H 8.710 8.710 8.817 -0.107 RESID 46 (I): N 117.440 117.440 119.273 -1.833 RESID 46 (I): HA 4.380 4.380 3.798 0.582 RESID 46 (I): C 177.370 177.370 175.529 1.841 RESID 46 (I): CA 62.300 62.300 62.429 -0.129 RESID 46 (I): CB 39.900 39.900 36.183 3.717 RESID 46 (I): H 7.840 7.840 8.185 -0.345 RESID 47 (R): N 126.600 126.600 128.332 -1.732 RESID 47 (R): HA 4.250 4.250 4.332 -0.082 RESID 47 (R): C 173.900 173.900 174.678 -0.778 RESID 47 (R): CA 55.900 55.900 54.465 1.435 RESID 47 (R): CB 35.100 35.100 31.479 3.621 RESID 47 (R): H 8.440 8.440 7.943 0.497 RESID 48 (H): N 122.600 122.600 123.997 -1.397 RESID 48 (H): HA 5.180 5.180 4.866 0.314 RESID 48 (H): C 175.370 175.370 174.857 0.513 RESID 48 (H): CA 57.500 57.500 55.217 2.283 RESID 48 (H): CB 32.500 32.500 29.985 2.515 RESID 48 (H): H 8.530 8.530 8.614 -0.084 RESID 49 (F): N 124.090 124.090 126.402 -2.312 RESID 49 (F): HA 4.480 4.480 4.734 -0.254 RESID 49 (F): C 173.760 173.760 174.887 -1.127 RESID 49 (F): CA 58.400 58.400 56.588 1.812 RESID 49 (F): CB 42.500 42.500 38.757 3.743 RESID 49 (F): H 9.340 9.340 9.414 -0.074 RESID 50 (T): N 117.900 117.900 118.359 -0.459 RESID 50 (T): HA 4.720 4.720 4.266 0.454 RESID 50 (T): C 172.640 172.640 173.727 -1.087 RESID 50 (T): CA 63.200 63.200 62.531 0.669 RESID 50 (T): CB 72.300 72.300 70.159 2.141 RESID 50 (T): H 8.530 8.530 8.566 -0.036 RESID 51 (D): N 127.240 127.240 122.295 4.945 RESID 51 (D): HA 5.270 5.270 4.484 0.786 RESID 51 (D): C 173.530 173.530 174.075 -0.545 RESID 51 (D): CA 55.000 55.000 53.190 1.810 RESID 51 (D): CB 44.300 44.300 43.003 1.297 RESID 51 (D): H 8.560 8.560 8.358 0.202 RESID 52 (D): N 125.700 125.700 122.168 3.532 RESID 52 (D): HA 4.510 4.510 4.420 0.090 RESID 52 (D): C 175.090 175.090 175.731 -0.641 RESID 52 (D): CA 54.850 54.850 54.145 0.705 RESID 52 (D): CB 42.100 42.100 41.963 0.137 RESID 52 (D): H 9.210 9.210 6.737 2.473 RESID 53 (G): N 113.640 113.640 112.345 1.295 RESID 53 (G): C 173.950 173.950 174.798 -0.848 RESID 53 (G): CA 46.600 46.600 45.802 0.798 RESID 53 (G): H 8.660 8.660 8.276 0.384 RESID 54 (F): N 116.490 116.490 120.482 -3.992 RESID 54 (F): HA 4.480 4.480 4.673 -0.193 RESID 54 (F): C 174.240 174.240 176.386 -2.146 RESID 54 (F): CA 58.200 58.200 56.130 2.070 RESID 54 (F): CB 42.900 42.900 38.764 4.136 RESID 54 (F): H 6.780 6.780 8.060 -1.280 RESID 55 (S): N 118.160 118.160 119.794 -1.634 RESID 55 (S): HA 4.190 4.190 4.650 -0.460 RESID 55 (S): C 175.490 175.490 175.511 -0.021 RESID 55 (S): CA 59.000 59.000 57.998 1.002 RESID 55 (S): CB 63.600 63.600 64.857 -1.257 RESID 55 (S): H 8.620 8.620 8.842 -0.222 RESID 56 (G): N 113.640 113.640 110.474 3.166 RESID 56 (G): CA 45.800 45.800 45.372 0.428 RESID 56 (G): H 8.990 8.990 8.762 0.228 RESID 57 (V): N 118.020 118.020 116.536 1.484 RESID 57 (V): HA 3.620 3.620 4.240 -0.620 RESID 57 (V): C 173.800 173.800 176.272 -2.472 RESID 57 (V): CA 64.550 64.550 61.450 3.100 RESID 57 (V): CB 32.610 32.610 32.456 0.154 RESID 57 (V): H 8.250 8.250 7.656 0.594 RESID 58 (N): N 112.780 112.780 116.519 -3.739 RESID 58 (N): HA 4.480 4.480 4.128 0.352 RESID 58 (N): C 174.310 174.310 174.659 -0.349 RESID 58 (N): CA 52.520 52.520 55.821 -3.301 RESID 58 (N): CB 41.900 41.900 37.238 4.662 RESID 58 (N): H 6.830 6.830 7.990 -1.160 RESID 59 (F): N 118.570 118.570 120.538 -1.968 RESID 59 (F): HA 3.940 3.940 3.901 0.039 RESID 59 (F): C 175.310 175.310 174.725 0.585 RESID 59 (F): CA 59.300 59.300 55.989 3.311 RESID 59 (F): CB 38.600 38.600 39.500 -0.900 RESID 59 (F): H 8.950 8.950 7.999 0.951 RESID 60 (N): N 124.690 124.690 116.936 7.754 RESID 60 (N): HA 4.730 4.730 4.193 0.537 RESID 60 (N): C 172.860 172.860 172.975 -0.115 RESID 60 (N): CA 53.000 53.000 53.391 -0.391 RESID 60 (N): CB 37.100 37.100 38.082 -0.982 RESID 60 (N): H 8.620 8.620 7.278 1.342 RESID 61 (R): N 119.260 119.260 119.042 0.218 RESID 61 (R): HA 4.400 4.400 4.626 -0.226 RESID 61 (R): CA 50.590 50.590 53.593 -3.003 RESID 61 (R): CB 32.060 32.060 30.538 1.522 RESID 61 (R): H 7.440 7.440 7.789 -0.349 RESID 62 (P): HA 4.150 4.150 4.380 -0.230 RESID 62 (P): C 179.790 179.790 178.650 1.140 RESID 62 (P): CA 66.200 66.200 66.180 0.020 RESID 62 (P): CB 32.900 32.900 32.051 0.849 RESID 63 (G): N 117.020 117.020 106.109 10.911 RESID 63 (G): C 176.580 176.580 176.327 0.253 RESID 63 (G): CA 47.700 47.700 47.124 0.576 RESID 63 (G): H 10.740 10.740 9.130 1.610 RESID 64 (F): N 125.390 125.390 122.716 2.674 RESID 64 (F): HA 3.560 3.560 4.488 -0.928 RESID 64 (F): C 176.330 176.330 176.665 -0.335 RESID 64 (F): CA 63.300 63.300 59.815 3.485 RESID 64 (F): CB 40.600 40.600 38.997 1.603 RESID 64 (F): H 9.180 9.180 8.079 1.101 RESID 65 (Q): N 115.560 115.560 118.663 -3.103 RESID 65 (Q): HA 3.690 3.690 4.076 -0.386 RESID 65 (Q): C 179.240 179.240 178.859 0.381 RESID 65 (Q): CA 60.100 60.100 59.171 0.929 RESID 65 (Q): CB 28.400 28.400 28.349 0.051 RESID 65 (Q): H 8.480 8.480 9.097 -0.617 RESID 66 (S): N 116.700 116.700 116.316 0.384 RESID 66 (S): HA 4.080 4.080 4.348 -0.268 RESID 66 (S): C 175.920 175.920 176.157 -0.237 RESID 66 (S): CA 62.930 62.930 61.972 0.958 RESID 66 (S): CB 63.880 63.880 63.242 0.638 RESID 66 (S): H 8.010 8.010 7.737 0.273 RESID 67 (L): N 124.100 124.100 122.884 1.216 RESID 67 (L): HA 2.820 2.820 2.378 0.442 RESID 67 (L): C 177.790 177.790 178.022 -0.232 RESID 67 (L): CA 58.400 58.400 57.239 1.161 RESID 67 (L): CB 41.100 41.100 40.703 0.397 RESID 67 (L): H 7.830 7.830 7.565 0.265 RESID 68 (I): N 118.610 118.610 118.527 0.083 RESID 68 (I): HA 3.240 3.240 3.522 -0.282 RESID 68 (I): C 177.730 177.730 177.844 -0.114 RESID 68 (I): CA 62.100 62.100 63.888 -1.788 RESID 68 (I): CB 35.100 35.100 36.373 -1.273 RESID 68 (I): H 8.030 8.030 8.456 -0.426 RESID 69 (K): N 120.680 120.680 121.152 -0.472 RESID 69 (K): HA 3.900 3.900 4.070 -0.170 RESID 69 (K): C 180.050 180.050 178.838 1.212 RESID 69 (K): CA 60.800 60.800 59.440 1.360 RESID 69 (K): CB 32.600 32.600 31.864 0.736 RESID 69 (K): H 7.500 7.500 8.226 -0.726 RESID 70 (E): N 118.700 118.700 118.046 0.654 RESID 70 (E): HA 4.060 4.060 4.139 -0.079 RESID 70 (E): C 178.860 178.860 178.749 0.111 RESID 70 (E): CA 59.500 59.500 59.255 0.245 RESID 70 (E): CB 29.700 29.700 29.571 0.129 RESID 70 (E): H 7.300 7.300 7.845 -0.545 RESID 71 (V): N 121.570 121.570 119.431 2.139 RESID 71 (V): HA 3.480 3.480 3.543 -0.063 RESID 71 (V): C 180.380 180.380 178.514 1.866 RESID 71 (V): CA 66.100 66.100 66.438 -0.338 RESID 71 (V): CB 32.200 32.200 31.120 1.080 RESID 71 (V): H 8.380 8.380 7.482 0.898 RESID 72 (E): N 120.090 120.090 120.970 -0.880 RESID 72 (E): HA 3.560 3.560 4.047 -0.487 RESID 72 (E): C 177.470 177.470 178.178 -0.708 RESID 72 (E): CA 60.800 60.800 59.096 1.704 RESID 72 (E): CB 30.440 30.440 29.027 1.413 RESID 72 (E): H 9.010 9.010 8.827 0.183 RESID 73 (A): N 118.560 118.560 119.992 -1.432 RESID 73 (A): HA 4.120 4.120 4.331 -0.211 RESID 73 (A): C 177.350 177.350 177.716 -0.366 RESID 73 (A): CA 53.400 53.400 51.467 1.933 RESID 73 (A): CB 20.000 20.000 18.497 1.503 RESID 73 (A): H 7.320 7.320 7.545 -0.225 RESID 74 (G): N 105.060 105.060 107.875 -2.815 RESID 74 (G): C 176.280 176.280 174.409 1.871 RESID 74 (G): CA 46.500 46.500 45.914 0.586 RESID 74 (G): H 7.690 7.690 7.605 0.085 RESID 75 (N): N 115.690 115.690 116.762 -1.072 RESID 75 (N): HA 4.700 4.700 4.753 -0.053 RESID 75 (N): C 174.100 174.100 175.435 -1.335 RESID 75 (N): CA 54.400 54.400 53.583 0.817 RESID 75 (N): CB 40.600 40.600 40.577 0.023 RESID 75 (N): H 7.710 7.710 8.533 -0.823 RESID 76 (V): N 120.710 120.710 122.914 -2.204 RESID 76 (V): HA 3.950 3.950 3.918 0.032 RESID 76 (V): C 173.190 173.190 175.949 -2.759 RESID 76 (V): CA 62.700 62.700 63.680 -0.980 RESID 76 (V): CB 34.200 34.200 31.713 2.487 RESID 76 (V): H 8.150 8.150 7.216 0.934 RESID 77 (E): N 127.930 127.930 127.059 0.871 RESID 77 (E): HA 4.320 4.320 4.625 -0.305 RESID 77 (E): C 175.850 175.850 175.892 -0.042 RESID 77 (E): CA 58.600 58.600 56.296 2.304 RESID 77 (E): CB 32.100 32.100 30.799 1.301 RESID 77 (E): H 9.040 9.040 9.190 -0.150 RESID 78 (T): N 115.080 115.080 112.643 2.437 RESID 78 (T): HA 5.010 5.010 4.608 0.402 RESID 78 (T): C 170.340 170.340 171.856 -1.516 RESID 78 (T): CA 61.500 61.500 61.438 0.062 RESID 78 (T): CB 72.100 72.100 71.648 0.452 RESID 78 (T): H 7.150 7.150 7.327 -0.177 RESID 79 (L): N 130.190 130.190 124.899 5.291 RESID 79 (L): HA 5.110 5.110 4.921 0.189 RESID 79 (L): C 172.640 172.640 174.001 -1.361 RESID 79 (L): CA 54.200 54.200 53.229 0.971 RESID 79 (L): CB 46.300 46.300 44.641 1.659 RESID 79 (L): H 8.810 8.810 8.466 0.344 RESID 80 (I): N 125.290 125.290 127.260 -1.970 RESID 80 (I): HA 4.890 4.890 4.057 0.833 RESID 80 (I): C 174.260 174.260 173.843 0.417 RESID 80 (I): CA 60.500 60.500 60.047 0.453 RESID 80 (I): CB 40.600 40.600 39.836 0.764 RESID 80 (I): H 8.760 8.760 9.149 -0.389 RESID 81 (V): N 114.530 114.530 126.571 -12.041 RESID 81 (V): HA 4.910 4.910 4.972 -0.062 RESID 81 (V): C 175.310 175.310 176.378 -1.068 RESID 81 (V): CA 59.100 59.100 59.913 -0.813 RESID 81 (V): CB 37.600 37.600 35.806 1.794 RESID 81 (V): H 8.030 8.030 8.623 -0.593 RESID 82 (K): N 122.730 122.730 123.369 -0.639 RESID 82 (K): HA 3.650 3.650 4.025 -0.375 RESID 82 (K): C 174.470 174.470 175.272 -0.802 RESID 82 (K): CA 61.500 61.500 59.316 2.183 RESID 82 (K): CB 34.300 34.300 32.818 1.482 RESID 82 (K): H 9.540 9.540 8.552 0.988 RESID 83 (D): N 108.020 108.020 111.285 -3.265 RESID 83 (D): HA 4.560 4.560 4.721 -0.161 RESID 83 (D): C 175.310 175.310 176.924 -1.614 RESID 83 (D): CA 53.800 53.800 53.245 0.555 RESID 83 (D): CB 44.400 44.400 42.583 1.817 RESID 83 (D): H 7.080 7.080 7.783 -0.703 RESID 84 (M): N 120.990 120.990 118.929 2.061 RESID 84 (M): HA 4.190 4.190 4.370 -0.180 RESID 84 (M): C 177.910 177.910 177.416 0.494 RESID 84 (M): CA 59.000 59.000 57.167 1.833 RESID 84 (M): CB 32.460 32.460 31.671 0.789 RESID 84 (M): H 9.290 9.290 8.783 0.507 RESID 85 (S): N 113.930 113.930 115.913 -1.983 RESID 85 (S): HA 4.310 4.310 4.230 0.080 RESID 85 (S): C 177.010 177.010 175.947 1.063 RESID 85 (S): CA 61.700 61.700 61.070 0.630 RESID 85 (S): CB 63.900 63.900 62.880 1.020 RESID 85 (S): H 8.520 8.520 7.988 0.532 RESID 86 (R): N 120.920 120.920 122.325 -1.405 RESID 86 (R): HA 3.720 3.720 4.149 -0.429 RESID 86 (R): C 179.510 179.510 178.152 1.358 RESID 86 (R): CA 59.360 59.360 58.500 0.860 RESID 86 (R): CB 33.580 33.580 30.077 3.503 RESID 86 (R): H 7.990 7.990 7.707 0.283 RESID 87 (L): N 117.290 117.290 117.639 -0.349 RESID 87 (L): HA 3.910 3.910 3.883 0.027 RESID 87 (L): C 177.080 177.080 177.366 -0.286 RESID 87 (L): CA 59.100 59.100 55.993 3.107 RESID 87 (L): CB 43.700 43.700 42.853 0.847 RESID 87 (L): H 7.400 7.400 8.128 -0.728 RESID 88 (G): N 102.420 102.420 103.912 -1.492 RESID 88 (G): C 169.840 169.840 173.527 -3.687 RESID 88 (G): CA 46.200 46.200 44.621 1.579 RESID 88 (G): H 7.430 7.430 7.437 -0.007 RESID 89 (R): N 115.910 115.910 120.366 -4.456 RESID 89 (R): HA 4.040 4.040 4.230 -0.190 RESID 89 (R): C 177.540 177.540 176.335 1.205 RESID 89 (R): CA 57.000 57.000 56.970 0.030 RESID 89 (R): CB 32.610 32.610 30.454 2.156 RESID 89 (R): H 7.160 7.160 8.576 -1.416 RESID 90 (N): N 117.420 117.420 119.581 -2.161 RESID 90 (N): HA 4.620 4.620 4.582 0.038 RESID 90 (N): C 175.420 175.420 175.738 -0.318 RESID 90 (N): CA 53.350 53.350 53.272 0.078 RESID 90 (N): CB 39.460 39.460 37.715 1.745 RESID 90 (N): H 7.930 7.930 8.047 -0.117 RESID 91 (Y): N 126.420 126.420 125.804 0.616 RESID 91 (Y): HA 3.990 3.990 4.274 -0.284 RESID 91 (Y): C 177.470 177.470 176.732 0.738 RESID 91 (Y): CA 61.970 61.970 61.140 0.830 RESID 91 (Y): CB 38.290 38.290 38.614 -0.324 RESID 91 (Y): H 8.590 8.590 8.414 0.176 RESID 92 (L): N 121.090 121.090 121.314 -0.224 RESID 92 (L): HA 3.840 3.840 3.893 -0.053 RESID 92 (L): C 179.580 179.580 178.414 1.166 RESID 92 (L): CA 58.500 58.500 58.890 -0.390 RESID 92 (L): CB 42.200 42.200 40.821 1.379 RESID 92 (L): H 7.860 7.860 8.074 -0.214 RESID 93 (Q): N 117.490 117.490 117.908 -0.418 RESID 93 (Q): HA 3.940 3.940 3.830 0.110 RESID 93 (Q): C 178.630 178.630 178.911 -0.281 RESID 93 (Q): CA 58.800 58.800 58.666 0.134 RESID 93 (Q): CB 30.100 30.100 27.808 2.292 RESID 93 (Q): H 7.350 7.350 8.271 -0.921 RESID 94 (V): N 118.580 118.580 119.060 -0.480 RESID 94 (V): HA 3.520 3.520 4.003 -0.483 RESID 94 (V): C 177.420 177.420 178.092 -0.672 RESID 94 (V): CA 67.500 67.500 65.962 1.538 RESID 94 (V): CB 32.800 32.800 30.857 1.943 RESID 94 (V): H 8.230 8.230 8.208 0.022 RESID 95 (G): N 106.450 106.450 107.609 -1.159 RESID 95 (G): C 174.810 174.810 175.574 -0.764 RESID 95 (G): CA 46.800 46.800 46.682 0.118 RESID 95 (G): H 7.760 7.760 7.811 -0.051 RESID 96 (F): N 120.590 120.590 123.628 -3.038 RESID 96 (F): HA 3.790 3.790 3.872 -0.082 RESID 96 (F): C 176.780 176.780 176.540 0.240 RESID 96 (F): CA 62.100 62.100 60.812 1.288 RESID 96 (F): CB 39.300 39.300 38.561 0.739 RESID 96 (F): H 7.000 7.000 8.109 -1.109 RESID 97 (Y): N 116.700 116.700 116.635 0.065 RESID 97 (Y): HA 2.930 2.930 3.938 -1.008 RESID 97 (Y): C 175.500 175.500 177.608 -2.108 RESID 97 (Y): CA 62.700 62.700 61.989 0.711 RESID 97 (Y): CB 37.800 37.800 37.327 0.473 RESID 97 (Y): H 7.030 7.030 7.959 -0.929 RESID 98 (T): N 104.710 104.710 109.131 -4.421 RESID 98 (T): HA 3.390 3.390 3.479 -0.089 RESID 98 (T): C 176.830 176.830 175.859 0.971 RESID 98 (T): CA 65.200 65.200 64.628 0.572 RESID 98 (T): CB 68.800 68.800 68.612 0.188 RESID 98 (T): H 7.540 7.540 7.209 0.331 RESID 99 (E): N 116.670 116.670 119.183 -2.513 RESID 99 (E): HA 4.210 4.210 4.279 -0.069 RESID 99 (E): C 176.820 176.820 177.199 -0.379 RESID 99 (E): CA 57.200 57.200 57.840 -0.640 RESID 99 (E): CB 30.700 30.700 30.130 0.570 RESID 99 (E): H 8.390 8.390 8.280 0.110 RESID 100 (V): N 117.330 117.330 117.922 -0.592 RESID 100 (V): HA 3.820 3.820 3.948 -0.128 RESID 100 (V): C 176.200 176.200 176.627 -0.427 RESID 100 (V): CA 65.000 65.000 63.574 1.426 RESID 100 (V): CB 32.700 32.700 32.675 0.025 RESID 100 (V): H 6.590 6.590 7.434 -0.844 RESID 101 (L): N 120.390 120.390 121.240 -0.850 RESID 101 (L): HA 3.620 3.620 3.943 -0.323 RESID 101 (L): C 177.510 177.510 179.341 -1.831 RESID 101 (L): CA 59.700 59.700 57.960 1.740 RESID 101 (L): CB 43.110 43.110 41.559 1.551 RESID 101 (L): H 7.180 7.180 7.763 -0.583 RESID 102 (F): N 114.030 114.030 117.168 -3.138 RESID 102 (F): HA 4.350 4.350 4.452 -0.102 RESID 102 (F): CA 59.610 59.610 60.549 -0.939 RESID 102 (F): CB 33.770 33.770 35.323 -1.553 RESID 102 (F): H 8.660 8.660 9.099 -0.439 RESID 103 (P): HA 4.230 4.230 4.116 0.114 RESID 103 (P): C 180.710 180.710 178.918 1.792 RESID 103 (P): CA 66.800 66.800 66.146 0.654 RESID 103 (P): CB 31.660 31.660 31.111 0.549 RESID 104 (Q): N 117.110 117.110 116.353 0.757 RESID 104 (Q): HA 3.880 3.880 4.059 -0.179 RESID 104 (Q): C 177.700 177.700 177.261 0.439 RESID 104 (Q): CA 59.700 59.700 58.182 1.518 RESID 104 (Q): CB 29.400 29.400 28.373 1.027 RESID 104 (Q): H 7.290 7.290 7.968 -0.678 RESID 105 (K): N 115.380 115.380 114.121 1.259 RESID 105 (K): HA 4.320 4.320 4.530 -0.210 RESID 105 (K): C 174.880 174.880 175.697 -0.817 RESID 105 (K): CA 53.800 53.800 54.723 -0.923 RESID 105 (K): CB 31.700 31.700 33.083 -1.383 RESID 105 (K): H 7.650 7.650 8.041 -0.391 RESID 106 (N): N 116.100 116.100 118.011 -1.911 RESID 106 (N): HA 4.140 4.140 4.359 -0.219 RESID 106 (N): C 173.400 173.400 173.519 -0.119 RESID 106 (N): CA 55.200 55.200 53.733 1.467 RESID 106 (N): CB 37.800 37.800 37.925 -0.125 RESID 106 (N): H 7.730 7.730 7.992 -0.262 RESID 107 (V): N 119.060 119.060 121.579 -2.519 RESID 107 (V): HA 3.730 3.730 4.373 -0.643 RESID 107 (V): C 175.280 175.280 175.604 -0.324 RESID 107 (V): CA 62.100 62.100 60.378 1.722 RESID 107 (V): CB 34.200 34.200 34.760 -0.560 RESID 107 (V): H 7.970 7.970 8.406 -0.436 RESID 108 (R): N 129.920 129.920 127.884 2.036 RESID 108 (R): HA 4.170 4.170 4.698 -0.528 RESID 108 (R): C 173.020 173.020 174.748 -1.728 RESID 108 (R): CA 56.690 56.690 54.141 2.549 RESID 108 (R): CB 31.100 31.100 30.439 0.660 RESID 108 (R): H 8.230 8.230 8.285 -0.055 RESID 109 (F): N 129.390 129.390 125.322 4.068 RESID 109 (F): HA 5.110 5.110 4.945 0.165 RESID 109 (F): CA 57.130 57.130 58.511 -1.381 RESID 109 (F): CB 42.890 42.890 40.591 2.299 RESID 109 (F): H 8.550 8.550 8.782 -0.232 RESID 110 (L): N 130.220 130.220 126.592 3.628 RESID 110 (L): HA 4.090 4.090 4.783 -0.693 RESID 110 (L): C 172.360 172.360 174.071 -1.711 RESID 110 (L): CA 54.610 54.610 53.735 0.875 RESID 110 (L): CB 46.700 46.700 45.908 0.792 RESID 110 (L): H 8.290 8.290 8.670 -0.380 RESID 111 (A): N 123.890 123.890 129.652 -5.762 RESID 111 (A): HA 4.580 4.580 4.990 -0.410 RESID 111 (A): C 177.470 177.470 178.084 -0.614 RESID 111 (A): CA 49.800 49.800 50.964 -1.164 RESID 111 (A): CB 20.000 20.000 19.752 0.248 RESID 111 (A): H 7.590 7.590 8.554 -0.964 RESID 112 (I): N 121.690 121.690 125.654 -3.964 RESID 112 (I): HA 3.140 3.140 3.673 -0.533 RESID 112 (I): C 177.350 177.350 177.384 -0.034 RESID 112 (I): CA 66.300 66.300 64.827 1.473 RESID 112 (I): CB 39.040 39.040 38.408 0.632 RESID 112 (I): H 7.700 7.700 8.454 -0.754 RESID 113 (N): N 116.220 116.220 117.082 -0.862 RESID 113 (N): HA 4.740 4.740 4.745 -0.005 RESID 113 (N): C 175.110 175.110 174.132 0.978 RESID 113 (N): CA 53.610 53.610 53.678 -0.068 RESID 113 (N): CB 39.660 39.660 39.440 0.220 RESID 113 (N): H 8.350 8.350 8.422 -0.072 RESID 114 (N): N 118.560 118.560 115.883 2.677 RESID 114 (N): HA 4.600 4.600 4.695 -0.095 RESID 114 (N): C 174.870 174.870 173.183 1.687 RESID 114 (N): CA 54.340 54.340 53.045 1.295 RESID 114 (N): CB 40.600 40.600 40.868 -0.268 RESID 114 (N): H 8.110 8.110 7.553 0.557 RESID 115 (S): N 114.600 114.600 116.602 -2.002 RESID 115 (S): HA 4.320 4.320 4.419 -0.099 RESID 115 (S): C 174.120 174.120 175.422 -1.302 RESID 115 (S): CA 59.260 59.260 58.639 0.620 RESID 115 (S): CB 64.200 64.200 63.634 0.566 RESID 115 (S): H 8.010 8.010 8.665 -0.655 RESID 116 (I): N 121.020 121.020 126.441 -5.421 RESID 116 (I): HA 4.020 4.020 3.920 0.100 RESID 116 (I): C 175.590 175.590 176.412 -0.822 RESID 116 (I): CA 62.190 62.190 63.655 -1.465 RESID 116 (I): CB 39.900 39.900 38.204 1.696 RESID 116 (I): H 7.920 7.920 8.842 -0.922 RESID 117 (D): N 124.190 124.190 115.207 8.983 RESID 117 (D): HA 4.590 4.590 4.629 -0.039 RESID 117 (D): C 174.870 174.870 175.643 -0.773 RESID 117 (D): CA 54.780 54.780 53.959 0.821 RESID 117 (D): CB 42.490 42.490 41.695 0.795 RESID 117 (D): H 8.160 8.160 8.407 -0.247 RESID 118 (S): N 116.920 116.920 117.783 -0.863 RESID 118 (S): HA 4.250 4.250 4.339 -0.089 RESID 118 (S): C 174.260 174.260 174.066 0.194 RESID 118 (S): CA 59.770 59.770 58.844 0.926 RESID 118 (S): CB 64.500 64.500 63.956 0.544 RESID 118 (S): H 8.220 8.220 8.340 -0.120 RESID 119 (N): N 120.830 120.830 120.673 0.157 RESID 119 (N): HA 4.580 4.580 4.712 -0.132 RESID 119 (N): C 174.120 174.120 174.347 -0.227 RESID 119 (N): CA 54.200 54.200 53.623 0.577 RESID 119 (N): CB 39.700 39.700 39.386 0.313 RESID 119 (N): H 8.330 8.330 8.507 -0.177 N HA C CA CB H RESID 3 (R): -0.029 0.010 0.125 0.176 1.952 0.112 RESID 4 (T): -1.556 -0.202 -0.858 0.150 0.648 -0.063 RESID 5 (S): -2.839 -0.512 -0.533 1.119 0.305 -0.238 RESID 6 (R): -3.947 -0.234 1.196 2.173 2.502 -0.377 RESID 7 (I): 0.721 0.082 3.416 1.761 0.645 -0.038 RESID 8 (T): 3.614 -0.070 -0.484 1.381 -1.875 0.159 RESID 9 (A): 0.599 -0.258 -0.769 0.801 2.663 0.093 RESID 10 (L): -3.333 -0.210 -0.141 0.059 -2.396 -0.206 RESID 11 (Y): -5.749 0.333 0.872 1.040 -0.536 -0.663 RESID 12 (E): -4.680 -0.576 -1.290 0.631 -4.078 -0.383 RESID 13 (R): -2.208 0.162 1.341 0.353 2.107 -1.076 RESID 14 (L): 4.394 -0.447 -1.831 2.367 2.420 -0.701 RESID 15 (S): -0.522 -0.072 0.400 1.024 1.064 0.004 RESID 16 (R): -4.070 -0.318 0.447 2.878 0.497 0.026 RESID 17 (D): -3.499 -0.307 -0.351 -0.865 -0.889 0.377 RESID 18 (D): -1.370 -0.386 -0.166 1.964 0.888 -0.316 RESID 19 (D): -1.505 -0.363 -1.786 1.447 0.113 -0.720 RESID 20 (L): 1.994 -0.014 0.079 0.099 0.966 0.394 RESID 21 (T): 4.440 0.383 0.509 -0.915 2.460 0.348 RESID 22 (G): -3.145 ----- 1.288 1.053 ----- 0.552 RESID 23 (E): 2.044 -0.238 0.922 0.573 1.047 -0.101 RESID 24 (S): 4.272 -0.330 0.830 3.172 0.361 0.293 RESID 25 (N): -0.798 -0.173 0.358 -0.113 0.599 -0.041 RESID 26 (S): -1.429 -0.335 0.809 0.140 0.642 -1.004 RESID 27 (I): 4.147 -0.094 0.629 -1.401 0.556 0.798 RESID 28 (T): -1.558 -0.424 0.045 0.880 0.708 -0.155 RESID 29 (N): 2.020 -0.177 -2.580 0.698 0.519 0.075 RESID 30 (Q): 2.928 -0.182 ----- 2.595 3.890 0.832 RESID 31 (K): -2.673 -0.329 -0.904 1.512 1.454 -0.053 RESID 32 (K): -1.262 -0.184 -1.128 0.722 1.180 -0.288 RESID 33 (Y): -1.093 -0.008 1.001 -0.136 1.756 0.480 RESID 34 (L): -0.505 -0.187 -0.792 1.616 2.678 0.165 RESID 35 (E): -0.498 -0.381 -0.287 1.026 0.855 0.232 RESID 36 (D): 0.622 -0.148 ----- 0.443 0.570 0.018 RESID 37 (Y): 0.205 -0.604 1.517 2.037 0.998 0.244 RESID 38 (A): 1.178 -0.378 -1.050 0.623 0.496 -0.304 RESID 39 (R): 0.160 -0.143 2.314 1.939 0.570 -0.010 RESID 40 (R): 0.450 -0.223 -0.613 1.359 1.076 0.282 RESID 41 (N): -2.252 -0.142 -1.808 0.504 0.557 -0.919 RESID 42 (G): -1.468 ----- 0.746 2.641 ----- -0.736 RESID 43 (F): -0.365 -0.361 -0.460 2.002 -1.083 -0.346 RESID 44 (E): -2.085 -0.172 -0.445 1.142 2.128 -0.258 RESID 45 (N): 2.864 -0.200 0.021 -0.096 0.866 -0.107 RESID 46 (I): -1.833 0.582 1.841 -0.129 3.717 -0.345 RESID 47 (R): -1.732 -0.082 -0.778 1.435 3.621 0.497 RESID 48 (H): -1.397 0.314 0.513 2.283 2.515 -0.084 RESID 49 (F): -2.312 -0.254 -1.127 1.812 3.743 -0.074 RESID 50 (T): -0.459 0.454 -1.087 0.669 2.141 -0.036 RESID 51 (D): 4.945 0.786 -0.545 1.810 1.297 0.202 RESID 52 (D): 3.532 0.090 -0.641 0.705 0.137 2.473 RESID 53 (G): 1.295 ----- -0.848 0.798 ----- 0.384 RESID 54 (F): -3.992 -0.193 -2.146 2.070 4.136 -1.280 RESID 55 (S): -1.634 -0.460 -0.021 1.002 -1.257 -0.222 RESID 56 (G): 3.166 ----- ----- 0.428 ----- 0.228 RESID 57 (V): 1.484 -0.620 -2.472 3.100 0.154 0.594 RESID 58 (N): -3.739 0.352 -0.349 -3.301 4.662 -1.160 RESID 59 (F): -1.968 0.039 0.585 3.311 -0.900 0.951 RESID 60 (N): 7.754 0.537 -0.115 -0.391 -0.982 1.342 RESID 61 (R): 0.218 -0.226 ----- -3.003 1.522 -0.349 RESID 62 (P): ----- -0.230 1.140 0.020 0.849 ----- RESID 63 (G): 10.911 ----- 0.253 0.576 ----- 1.610 RESID 64 (F): 2.674 -0.928 -0.335 3.485 1.603 1.101 RESID 65 (Q): -3.103 -0.386 0.381 0.929 0.051 -0.617 RESID 66 (S): 0.384 -0.268 -0.237 0.958 0.638 0.273 RESID 67 (L): 1.216 0.442 -0.232 1.161 0.397 0.265 RESID 68 (I): 0.083 -0.282 -0.114 -1.788 -1.273 -0.426 RESID 69 (K): -0.472 -0.170 1.212 1.360 0.736 -0.726 RESID 70 (E): 0.654 -0.079 0.111 0.245 0.129 -0.545 RESID 71 (V): 2.139 -0.063 1.866 -0.338 1.080 0.898 RESID 72 (E): -0.880 -0.487 -0.708 1.704 1.413 0.183 RESID 73 (A): -1.432 -0.211 -0.366 1.933 1.503 -0.225 RESID 74 (G): -2.815 ----- 1.871 0.586 ----- 0.085 RESID 75 (N): -1.072 -0.053 -1.335 0.817 0.023 -0.823 RESID 76 (V): -2.204 0.032 -2.759 -0.980 2.487 0.934 RESID 77 (E): 0.871 -0.305 -0.042 2.304 1.301 -0.150 RESID 78 (T): 2.437 0.402 -1.516 0.062 0.452 -0.177 RESID 79 (L): 5.291 0.189 -1.361 0.971 1.659 0.344 RESID 80 (I): -1.970 0.833 0.417 0.453 0.764 -0.389 RESID 81 (V): -12.041 -0.062 -1.068 -0.813 1.794 -0.593 RESID 82 (K): -0.639 -0.375 -0.802 2.183 1.482 0.988 RESID 83 (D): -3.265 -0.161 -1.614 0.555 1.817 -0.703 RESID 84 (M): 2.061 -0.180 0.494 1.833 0.789 0.507 RESID 85 (S): -1.983 0.080 1.063 0.630 1.020 0.532 RESID 86 (R): -1.405 -0.429 1.358 0.860 3.503 0.283 RESID 87 (L): -0.349 0.027 -0.286 3.107 0.847 -0.728 RESID 88 (G): -1.492 ----- -3.687 1.579 ----- -0.007 RESID 89 (R): -4.456 -0.190 1.205 0.030 2.156 -1.416 RESID 90 (N): -2.161 0.038 -0.318 0.078 1.745 -0.117 RESID 91 (Y): 0.616 -0.284 0.738 0.830 -0.324 0.176 RESID 92 (L): -0.224 -0.053 1.166 -0.390 1.379 -0.214 RESID 93 (Q): -0.418 0.110 -0.281 0.134 2.292 -0.921 RESID 94 (V): -0.480 -0.483 -0.672 1.538 1.943 0.022 RESID 95 (G): -1.159 ----- -0.764 0.118 ----- -0.051 RESID 96 (F): -3.038 -0.082 0.240 1.288 0.739 -1.109 RESID 97 (Y): 0.065 -1.008 -2.108 0.711 0.473 -0.929 RESID 98 (T): -4.421 -0.089 0.971 0.572 0.188 0.331 RESID 99 (E): -2.513 -0.069 -0.379 -0.640 0.570 0.110 RESID 100 (V): -0.592 -0.128 -0.427 1.426 0.025 -0.844 RESID 101 (L): -0.850 -0.323 -1.831 1.740 1.551 -0.583 RESID 102 (F): -3.138 -0.102 ----- -0.939 -1.553 -0.439 RESID 103 (P): ----- 0.114 1.792 0.654 0.549 ----- RESID 104 (Q): 0.757 -0.179 0.439 1.518 1.027 -0.678 RESID 105 (K): 1.259 -0.210 -0.817 -0.923 -1.383 -0.391 RESID 106 (N): -1.911 -0.219 -0.119 1.467 -0.125 -0.262 RESID 107 (V): -2.519 -0.643 -0.324 1.722 -0.560 -0.436 RESID 108 (R): 2.036 -0.528 -1.728 2.549 0.660 -0.055 RESID 109 (F): 4.068 0.165 ----- -1.381 2.299 -0.232 RESID 110 (L): 3.628 -0.693 -1.711 0.875 0.792 -0.380 RESID 111 (A): -5.762 -0.410 -0.614 -1.164 0.248 -0.964 RESID 112 (I): -3.964 -0.533 -0.034 1.473 0.632 -0.754 RESID 113 (N): -0.862 -0.005 0.978 -0.068 0.220 -0.072 RESID 114 (N): 2.677 -0.095 1.687 1.295 -0.268 0.557 RESID 115 (S): -2.002 -0.099 -1.302 0.620 0.566 -0.655 RESID 116 (I): -5.421 0.100 -0.822 -1.465 1.696 -0.922 RESID 117 (D): 8.983 -0.039 -0.773 0.821 0.795 -0.247 RESID 118 (S): -0.863 -0.089 0.194 0.926 0.544 -0.120 RESID 119 (N): 0.157 -0.132 -0.227 0.577 0.313 -0.177 DATA CS_STAT_INFO N RMS: 3.100 ppm Count: 115 Average Difference: 0.377 +/- 3.090 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 126 Average Difference: 0.123 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 112 Average Difference: 0.167 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.447 ppm Count: 118 Average Difference: -0.818 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.628 ppm Count: 110 Average Difference: -0.922 +/- 1.347 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 115 Average Difference: 0.090 +/- 0.609 ppm